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/BPA-b4d280ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-b4d280ad/inputs/seq.fa: 1 curr_seq: _CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((...(((((((...)))))))..)).))))).)).......(((....)))._ nucl1: 21, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/BPA-b4d280ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-b4d280ad/inputs/seq.fa: 1 curr_seq: _CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((...(((((((...)))))))..)).))))).)).......(((....)))._ nucl1: 21, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/BPA-b4d280ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-b4d280ad/inputs/seq.fa: 1 curr_seq: _CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((...(((((((...)))))))..)).))))).)).......(((....)))._ nucl1: 21, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/BPA-b4d280ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-b4d280ad/inputs/seq.fa: 1 curr_seq: _CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((...(((((((...)))))))..)).))))).)).......(((....)))._ nucl1: 21, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/BPA-b4d280ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-b4d280ad/inputs/seq.fa: 1 curr_seq: _CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((...(((((((...)))))))..)).))))).)).......(((....)))._ nucl1: 21, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/BPA-b4d280ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-b4d280ad/inputs/seq.fa: 1 curr_seq: _CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((...(((((((...)))))))..)).))))).)).......(((....)))._ nucl1: 21, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/BPA-b4d280ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-b4d280ad/inputs/seq.fa: 1 curr_seq: _CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((...(((((((...)))))))..)).))))).)).......(((....)))._ nucl1: 21, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/BPA-b4d280ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-b4d280ad/inputs/seq.fa: 1 curr_seq: _CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((...(((((((...)))))))..)).))))).)).......(((....)))._ nucl1: 21, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/BPA-b4d280ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-b4d280ad/inputs/seq.fa: 1 curr_seq: _CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((...(((((((...)))))))..)).))))).)).......(((....)))._ nucl1: 21, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/BPA-b4d280ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-b4d280ad/inputs/seq.fa: 1 curr_seq: _CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGUGGGUGGUCAGGUGGGAUAGCGUUCCGCGUAUGGCCCAGCGCAUCACGGGUUCGCACCA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((...(((((((...)))))))..)).))))).)).......(((....)))._ nucl1: 21, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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: 774.602036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 774.602036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.589767 (E_RNA) where: Base-Base interactions energy: -11.074 where: short stacking energy: -11.074 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1031.192 (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: 1 Temperature: 0.950000 Total energy: 774.602036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 774.602036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.589767 (E_RNA) where: Base-Base interactions energy: -11.074 where: short stacking energy: -11.074 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1031.192 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 774.602036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 774.602036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.589767 (E_RNA) where: Base-Base interactions energy: -11.074 where: short stacking energy: -11.074 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1031.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 774.602036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 774.602036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.589767 (E_RNA) where: Base-Base interactions energy: -11.074 where: short stacking energy: -11.074 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1031.192 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 774.602036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 774.602036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.589767 (E_RNA) where: Base-Base interactions energy: -11.074 where: short stacking energy: -11.074 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1031.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 774.602036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 774.602036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.589767 (E_RNA) where: Base-Base interactions energy: -11.074 where: short stacking energy: -11.074 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1031.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 774.602036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 774.602036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.589767 (E_RNA) where: Base-Base interactions energy: -11.074 where: short stacking energy: -11.074 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1031.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 774.602036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 774.602036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.589767 (E_RNA) where: Base-Base interactions energy: -11.074 where: short stacking energy: -11.074 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1031.192 (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: 1 Temperature: 1.300000 Total energy: 774.602036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 774.602036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.589767 (E_RNA) where: Base-Base interactions energy: -11.074 where: short stacking energy: -11.074 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1031.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 774.602036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 774.602036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.589767 (E_RNA) where: Base-Base interactions energy: -11.074 where: short stacking energy: -11.074 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1031.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -445.793246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.793246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.233812 (E_RNA) where: Base-Base interactions energy: -281.479 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.237 local terms energy: -180.517491 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 16.441 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -534.572542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.572542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.427621 (E_RNA) where: Base-Base interactions energy: -360.064 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.478 local terms energy: -181.885747 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -550.095238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.095238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.713289 (E_RNA) where: Base-Base interactions energy: -371.113 where: short stacking energy: -174.527 Base-Backbone interact. energy: -0.499 local terms energy: -187.101041 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 8.618 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -421.331231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.331231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.462122 (E_RNA) where: Base-Base interactions energy: -290.154 where: short stacking energy: -136.663 Base-Backbone interact. energy: -0.699 local terms energy: -148.609312 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 18.131 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -461.010453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.010453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.794993 (E_RNA) where: Base-Base interactions energy: -283.869 where: short stacking energy: -122.915 Base-Backbone interact. energy: -0.738 local terms energy: -189.187712 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 12.785 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -505.378014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.378014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.193218 (E_RNA) where: Base-Base interactions energy: -348.391 where: short stacking energy: -137.601 Base-Backbone interact. energy: 1.206 local terms energy: -159.008570 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -27.330 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -433.672150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.672150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.778524 (E_RNA) where: Base-Base interactions energy: -283.912 where: short stacking energy: -137.216 Base-Backbone interact. energy: -0.010 local terms energy: -163.856928 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -447.408679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.408679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.811288 (E_RNA) where: Base-Base interactions energy: -295.435 where: short stacking energy: -128.250 Base-Backbone interact. energy: -2.059 local terms energy: -159.317263 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 9.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -392.542247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.542247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.174922 (E_RNA) where: Base-Base interactions energy: -267.788 where: short stacking energy: -119.765 Base-Backbone interact. energy: 1.116 local terms energy: -140.502615 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 14.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -394.318852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.318852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.506108 (E_RNA) where: Base-Base interactions energy: -265.444 where: short stacking energy: -123.919 Base-Backbone interact. energy: 0.300 local terms energy: -140.362224 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -572.152858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.152858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.243767 (E_RNA) where: Base-Base interactions energy: -394.790 where: short stacking energy: -188.881 Base-Backbone interact. energy: -0.521 local terms energy: -190.932934 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 14.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -612.053157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.053157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.740111 (E_RNA) where: Base-Base interactions energy: -417.494 where: short stacking energy: -189.657 Base-Backbone interact. energy: 1.020 local terms energy: -198.266216 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -553.084563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.084563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.173766 (E_RNA) where: Base-Base interactions energy: -363.686 where: short stacking energy: -178.583 Base-Backbone interact. energy: -0.289 local terms energy: -195.198989 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -501.351766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.351766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.130012 (E_RNA) where: Base-Base interactions energy: -328.068 where: short stacking energy: -149.326 Base-Backbone interact. energy: -1.343 local terms energy: -176.719071 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -469.908739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.908739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.364768 (E_RNA) where: Base-Base interactions energy: -312.179 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.522 local terms energy: -164.663814 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 7.456 (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: 3 Temperature: 1.150000 Total energy: -515.779811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.779811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.053258 (E_RNA) where: Base-Base interactions energy: -346.536 where: short stacking energy: -147.494 Base-Backbone interact. energy: 1.478 local terms energy: -177.995361 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -472.130041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.130041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.109644 (E_RNA) where: Base-Base interactions energy: -316.764 where: short stacking energy: -136.519 Base-Backbone interact. energy: -0.489 local terms energy: -163.856869 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 8.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -434.138654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.138654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.253511 (E_RNA) where: Base-Base interactions energy: -288.707 where: short stacking energy: -109.694 Base-Backbone interact. energy: -0.190 local terms energy: -150.356528 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -509.614296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.614296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.713675 (E_RNA) where: Base-Base interactions energy: -351.123 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.240 local terms energy: -164.350073 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -476.206047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.206047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.256130 (E_RNA) where: Base-Base interactions energy: -321.468 where: short stacking energy: -133.167 Base-Backbone interact. energy: 0.064 local terms energy: -160.851903 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 6.050 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -662.810993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.810993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.302229 (E_RNA) where: Base-Base interactions energy: -467.979 where: short stacking energy: -191.488 Base-Backbone interact. energy: -1.005 local terms energy: -194.318184 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -544.975169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.975169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.640689 (E_RNA) where: Base-Base interactions energy: -381.625 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.595 local terms energy: -167.420899 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 4.666 (S_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: 4 Temperature: 1.000000 Total energy: -597.823292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.823292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.531206 (E_RNA) where: Base-Base interactions energy: -399.571 where: short stacking energy: -188.372 Base-Backbone interact. energy: -0.903 local terms energy: -204.056518 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -489.431157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.431157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.138353 (E_RNA) where: Base-Base interactions energy: -318.833 where: short stacking energy: -134.747 Base-Backbone interact. energy: 1.506 local terms energy: -178.811010 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 6.707 (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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -570.456991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.456991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.713064 (E_RNA) where: Base-Base interactions energy: -387.583 where: short stacking energy: -175.781 Base-Backbone interact. energy: -1.173 local terms energy: -183.957756 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -540.917915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.917915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.376090 (E_RNA) where: Base-Base interactions energy: -374.960 where: short stacking energy: -161.675 Base-Backbone interact. energy: 0.258 local terms energy: -171.674521 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -489.710145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.710145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.186088 (E_RNA) where: Base-Base interactions energy: -317.352 where: short stacking energy: -144.080 Base-Backbone interact. energy: -0.946 local terms energy: -177.887277 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 6.476 (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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -530.476775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.476775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.949940 (E_RNA) where: Base-Base interactions energy: -364.195 where: short stacking energy: -142.204 Base-Backbone interact. energy: -1.922 local terms energy: -167.833817 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 3.473 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -542.622473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.622473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197496 (E_RNA) where: Base-Base interactions energy: -362.089 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.394 local terms energy: -183.714432 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -45.742 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -503.710585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.710585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.910002 (E_RNA) where: Base-Base interactions energy: -353.495 where: short stacking energy: -152.370 Base-Backbone interact. energy: 1.859 local terms energy: -157.274951 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -674.536821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.536821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.213073 (E_RNA) where: Base-Base interactions energy: -471.885 where: short stacking energy: -191.160 Base-Backbone interact. energy: 1.098 local terms energy: -204.426402 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -46.027 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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -596.551816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.551816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.502251 (E_RNA) where: Base-Base interactions energy: -395.629 where: short stacking energy: -186.218 Base-Backbone interact. energy: -0.713 local terms energy: -206.159728 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 5.950 (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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -553.079153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.079153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.395081 (E_RNA) where: Base-Base interactions energy: -365.916 where: short stacking energy: -158.997 Base-Backbone interact. energy: -1.055 local terms energy: -190.423889 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -599.090891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.090891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.513152 (E_RNA) where: Base-Base interactions energy: -406.028 where: short stacking energy: -170.460 Base-Backbone interact. energy: 0.932 local terms energy: -194.417327 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -503.704300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.704300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.494258 (E_RNA) where: Base-Base interactions energy: -328.018 where: short stacking energy: -151.915 Base-Backbone interact. energy: 2.154 local terms energy: -182.630321 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -502.860426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.860426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.276341 (E_RNA) where: Base-Base interactions energy: -344.519 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.464 local terms energy: -167.294256 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 9.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -486.725611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.725611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.521539 (E_RNA) where: Base-Base interactions energy: -334.665 where: short stacking energy: -155.744 Base-Backbone interact. energy: -1.059 local terms energy: -163.798460 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 12.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -537.165068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.165068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.597553 (E_RNA) where: Base-Base interactions energy: -382.145 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.299 local terms energy: -160.153190 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -526.651626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.651626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.082663 (E_RNA) where: Base-Base interactions energy: -365.278 where: short stacking energy: -160.393 Base-Backbone interact. energy: -1.020 local terms energy: -163.785549 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 3.431 (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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -526.344332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.344332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.529826 (E_RNA) where: Base-Base interactions energy: -358.484 where: short stacking energy: -170.630 Base-Backbone interact. energy: -1.354 local terms energy: -172.692259 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 6.185 (S_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: 6 Temperature: 0.900000 Total energy: -686.942986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.942986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.276197 (E_RNA) where: Base-Base interactions energy: -470.840 where: short stacking energy: -193.682 Base-Backbone interact. energy: 0.637 local terms energy: -218.073473 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -52.623 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -617.838000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.838000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.174862 (E_RNA) where: Base-Base interactions energy: -419.163 where: short stacking energy: -185.291 Base-Backbone interact. energy: -2.333 local terms energy: -202.678988 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 6.337 (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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -617.321789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.321789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.121136 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -187.847 Base-Backbone interact. energy: -0.923 local terms energy: -207.650015 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -47.358 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -545.770285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.770285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.990205 (E_RNA) where: Base-Base interactions energy: -358.944 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.406 local terms energy: -199.640638 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 13.220 (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: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -506.801321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.801321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.009784 (E_RNA) where: Base-Base interactions energy: -352.428 where: short stacking energy: -154.390 Base-Backbone interact. energy: -1.012 local terms energy: -158.569541 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 5.208 (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: 6 Temperature: 1.150000 Total energy: -490.224805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.224805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.871451 (E_RNA) where: Base-Base interactions energy: -336.020 where: short stacking energy: -144.910 Base-Backbone interact. energy: -2.007 local terms energy: -161.845139 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -579.775240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.775240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.226799 (E_RNA) where: Base-Base interactions energy: -399.053 where: short stacking energy: -193.687 Base-Backbone interact. energy: 0.857 local terms energy: -184.031094 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 2.452 (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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -483.079268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.079268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.916582 (E_RNA) where: Base-Base interactions energy: -331.136 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.120 local terms energy: -157.660814 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -520.061654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.061654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.140802 (E_RNA) where: Base-Base interactions energy: -360.004 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.447 local terms energy: -162.689439 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -532.469881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.469881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.827388 (E_RNA) where: Base-Base interactions energy: -363.593 where: short stacking energy: -171.571 Base-Backbone interact. energy: 0.715 local terms energy: -172.948842 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -671.688173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.688173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.197833 (E_RNA) where: Base-Base interactions energy: -459.784 where: short stacking energy: -200.737 Base-Backbone interact. energy: -1.738 local terms energy: -211.676135 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -48.597 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: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -662.247524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.247524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.014653 (E_RNA) where: Base-Base interactions energy: -453.501 where: short stacking energy: -205.059 Base-Backbone interact. energy: -0.389 local terms energy: -209.124724 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -56.485 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -607.602388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.602388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.622489 (E_RNA) where: Base-Base interactions energy: -410.031 where: short stacking energy: -189.444 Base-Backbone interact. energy: -0.732 local terms energy: -199.860162 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -592.684335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.684335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533587 (E_RNA) where: Base-Base interactions energy: -404.201 where: short stacking energy: -183.982 Base-Backbone interact. energy: -0.152 local terms energy: -193.180321 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -526.421992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.421992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.267095 (E_RNA) where: Base-Base interactions energy: -362.779 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.310 local terms energy: -173.178060 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 9.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -586.180995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.180995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.759868 (E_RNA) where: Base-Base interactions energy: -410.492 where: short stacking energy: -174.608 Base-Backbone interact. energy: -0.668 local terms energy: -176.600422 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -503.230747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.230747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.228821 (E_RNA) where: Base-Base interactions energy: -357.034 where: short stacking energy: -164.202 Base-Backbone interact. energy: 1.153 local terms energy: -153.348083 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -574.729992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.729992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.285140 (E_RNA) where: Base-Base interactions energy: -386.504 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.592 local terms energy: -189.188786 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -455.808624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.808624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.526762 (E_RNA) where: Base-Base interactions energy: -294.058 where: short stacking energy: -135.642 Base-Backbone interact. energy: -0.709 local terms energy: -170.758962 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -513.063560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.063560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.428126 (E_RNA) where: Base-Base interactions energy: -350.507 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.912 local terms energy: -167.008660 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -687.682994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.682994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.907140 (E_RNA) where: Base-Base interactions energy: -473.874 where: short stacking energy: -211.241 Base-Backbone interact. energy: -0.139 local terms energy: -213.894512 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -54.087 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -653.806534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.806534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.703877 (E_RNA) where: Base-Base interactions energy: -448.889 where: short stacking energy: -203.227 Base-Backbone interact. energy: -2.522 local terms energy: -204.292503 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 1.897 (S_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: 8 Temperature: 1.000000 Total energy: -622.900685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.900685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.075913 (E_RNA) where: Base-Base interactions energy: -430.986 where: short stacking energy: -190.345 Base-Backbone interact. energy: 0.757 local terms energy: -193.847001 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -46.110 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -604.838387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.838387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.056052 (E_RNA) where: Base-Base interactions energy: -413.882 where: short stacking energy: -193.096 Base-Backbone interact. energy: -0.789 local terms energy: -192.385028 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 2.218 (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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -625.831130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.831130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.122415 (E_RNA) where: Base-Base interactions energy: -426.644 where: short stacking energy: -192.078 Base-Backbone interact. energy: -1.047 local terms energy: -198.430539 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -53.629 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: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -502.442813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.442813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.021378 (E_RNA) where: Base-Base interactions energy: -326.350 where: short stacking energy: -148.608 Base-Backbone interact. energy: -1.778 local terms energy: -183.893278 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -578.639451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.639451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462598 (E_RNA) where: Base-Base interactions energy: -389.310 where: short stacking energy: -179.860 Base-Backbone interact. energy: -1.604 local terms energy: -193.547857 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -481.359972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.359972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.848633 (E_RNA) where: Base-Base interactions energy: -326.380 where: short stacking energy: -141.238 Base-Backbone interact. energy: -0.068 local terms energy: -162.400574 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -594.383553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.383553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546856 (E_RNA) where: Base-Base interactions energy: -410.794 where: short stacking energy: -180.443 Base-Backbone interact. energy: 1.907 local terms energy: -185.659983 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -57.757 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: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -456.914626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.914626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.909822 (E_RNA) where: Base-Base interactions energy: -302.236 where: short stacking energy: -128.410 Base-Backbone interact. energy: -0.880 local terms energy: -159.794097 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 5.995 (S_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: 9 Temperature: 0.900000 Total energy: -697.059960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.059960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.168066 (E_RNA) where: Base-Base interactions energy: -473.355 where: short stacking energy: -211.500 Base-Backbone interact. energy: -0.115 local terms energy: -223.697508 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -59.832 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: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -646.490120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.490120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.119119 (E_RNA) where: Base-Base interactions energy: -440.764 where: short stacking energy: -196.125 Base-Backbone interact. energy: -0.144 local terms energy: -207.211996 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -639.533533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.533533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.190733 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -193.214 Base-Backbone interact. energy: -1.244 local terms energy: -208.524229 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -640.088339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.088339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.451762 (E_RNA) where: Base-Base interactions energy: -443.797 where: short stacking energy: -195.172 Base-Backbone interact. energy: 0.187 local terms energy: -196.841269 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -564.396874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.396874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.143749 (E_RNA) where: Base-Base interactions energy: -380.944 where: short stacking energy: -168.587 Base-Backbone interact. energy: 1.344 local terms energy: -189.543555 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -574.188167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.188167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.562580 (E_RNA) where: Base-Base interactions energy: -385.962 where: short stacking energy: -174.779 Base-Backbone interact. energy: -0.016 local terms energy: -192.583782 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -472.036321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.036321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.595642 (E_RNA) where: Base-Base interactions energy: -323.742 where: short stacking energy: -140.202 Base-Backbone interact. energy: -0.781 local terms energy: -157.073148 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -634.755242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.755242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.019738 (E_RNA) where: Base-Base interactions energy: -451.156 where: short stacking energy: -197.541 Base-Backbone interact. energy: -0.399 local terms energy: -183.465335 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -63.895 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -472.935787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.935787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.748636 (E_RNA) where: Base-Base interactions energy: -322.906 where: short stacking energy: -125.142 Base-Backbone interact. energy: -0.803 local terms energy: -156.039374 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -498.110286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.110286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.508185 (E_RNA) where: Base-Base interactions energy: -354.193 where: short stacking energy: -149.035 Base-Backbone interact. energy: 2.043 local terms energy: -152.358042 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -704.861556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.861556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.104817 (E_RNA) where: Base-Base interactions energy: -478.112 where: short stacking energy: -212.894 Base-Backbone interact. energy: -0.134 local terms energy: -226.859194 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -55.524 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -657.635492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.635492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.193052 (E_RNA) where: Base-Base interactions energy: -450.501 where: short stacking energy: -213.018 Base-Backbone interact. energy: -0.915 local terms energy: -207.777759 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -56.859 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: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -679.390193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.390193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.545369 (E_RNA) where: Base-Base interactions energy: -481.404 where: short stacking energy: -226.541 Base-Backbone interact. energy: -0.449 local terms energy: -197.691671 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -57.958 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -619.342587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.342587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.102898 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -175.150 Base-Backbone interact. energy: -0.786 local terms energy: -196.024400 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -602.080295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.080295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.342184 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -194.955 Base-Backbone interact. energy: 0.696 local terms energy: -179.411686 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -599.260103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.260103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.918760 (E_RNA) where: Base-Base interactions energy: -414.433 where: short stacking energy: -206.833 Base-Backbone interact. energy: -0.443 local terms energy: -187.042434 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: 2.659 (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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -628.048876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.048876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.592833 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -188.645 Base-Backbone interact. energy: -1.133 local terms energy: -193.986193 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -64.418 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -467.787520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.787520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.179314 (E_RNA) where: Base-Base interactions energy: -329.712 where: short stacking energy: -148.551 Base-Backbone interact. energy: -0.628 local terms energy: -143.839171 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -511.821193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.821193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.245378 (E_RNA) where: Base-Base interactions energy: -353.109 where: short stacking energy: -159.408 Base-Backbone interact. energy: 1.237 local terms energy: -161.372515 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -459.161050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.161050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.534877 (E_RNA) where: Base-Base interactions energy: -309.041 where: short stacking energy: -135.789 Base-Backbone interact. energy: 2.951 local terms energy: -158.444815 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -702.697277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.697277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.986781 (E_RNA) where: Base-Base interactions energy: -479.028 where: short stacking energy: -214.520 Base-Backbone interact. energy: 0.475 local terms energy: -224.432987 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -59.599 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: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -703.810673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.810673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.950264 (E_RNA) where: Base-Base interactions energy: -481.211 where: short stacking energy: -221.889 Base-Backbone interact. energy: 1.313 local terms energy: -224.052481 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -62.984 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -632.834122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.834122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.234253 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -192.658 Base-Backbone interact. energy: -0.539 local terms energy: -199.812359 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -616.625769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.625769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.853600 (E_RNA) where: Base-Base interactions energy: -417.072 where: short stacking energy: -188.789 Base-Backbone interact. energy: -0.177 local terms energy: -201.604477 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -594.149835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.149835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.076686 (E_RNA) where: Base-Base interactions energy: -398.320 where: short stacking energy: -183.170 Base-Backbone interact. energy: -1.978 local terms energy: -195.779463 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -644.990371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.990371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.522606 (E_RNA) where: Base-Base interactions energy: -441.100 where: short stacking energy: -201.592 Base-Backbone interact. energy: -0.719 local terms energy: -203.703673 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -591.957016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.957016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149647 (E_RNA) where: Base-Base interactions energy: -409.591 where: short stacking energy: -189.648 Base-Backbone interact. energy: 1.332 local terms energy: -185.890729 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -533.154877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.154877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.305952 (E_RNA) where: Base-Base interactions energy: -360.643 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.320 local terms energy: -174.343086 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 2.151 (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: 11 Temperature: 1.300000 Total energy: -448.614481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.614481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.603298 (E_RNA) where: Base-Base interactions energy: -279.561 where: short stacking energy: -122.678 Base-Backbone interact. energy: -1.611 local terms energy: -176.431604 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -492.457598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.457598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.274592 (E_RNA) where: Base-Base interactions energy: -336.741 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.854 local terms energy: -158.679219 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -717.089092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.089092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.232280 (E_RNA) where: Base-Base interactions energy: -491.033 where: short stacking energy: -226.921 Base-Backbone interact. energy: 0.382 local terms energy: -226.581492 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -63.875 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -705.783654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.783654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.096752 (E_RNA) where: Base-Base interactions energy: -479.189 where: short stacking energy: -223.926 Base-Backbone interact. energy: -0.418 local terms energy: -226.490083 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -55.823 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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -637.719934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.719934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.076894 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -196.632 Base-Backbone interact. energy: -0.119 local terms energy: -211.468354 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -57.506 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -613.882802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.882802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.493975 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.216 local terms energy: -202.698000 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -671.865658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.865658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.282876 (E_RNA) where: Base-Base interactions energy: -463.161 where: short stacking energy: -208.930 Base-Backbone interact. energy: -0.063 local terms energy: -209.058777 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -58.554 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: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -584.089464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.089464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828260 (E_RNA) where: Base-Base interactions energy: -398.730 where: short stacking energy: -179.409 Base-Backbone interact. energy: -0.781 local terms energy: -188.317015 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -587.700213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.700213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.337914 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -193.838 Base-Backbone interact. energy: -0.742 local terms energy: -178.067303 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 7.638 (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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -590.161799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.161799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.795385 (E_RNA) where: Base-Base interactions energy: -412.119 where: short stacking energy: -184.051 Base-Backbone interact. energy: -0.362 local terms energy: -178.313701 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -53.147 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -525.424089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.424089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.250620 (E_RNA) where: Base-Base interactions energy: -372.554 where: short stacking energy: -161.426 Base-Backbone interact. energy: -1.262 local terms energy: -157.434873 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -409.345831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.345831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.579192 (E_RNA) where: Base-Base interactions energy: -261.982 where: short stacking energy: -105.129 Base-Backbone interact. energy: -0.430 local terms energy: -154.166748 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 7.233 (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: 13 Temperature: 0.900000 Total energy: -709.328320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.328320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.443273 (E_RNA) where: Base-Base interactions energy: -493.924 where: short stacking energy: -228.589 Base-Backbone interact. energy: 2.399 local terms energy: -217.919046 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -60.047 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: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -692.922313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.922313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.233884 (E_RNA) where: Base-Base interactions energy: -480.806 where: short stacking energy: -216.807 Base-Backbone interact. energy: -0.297 local terms energy: -212.131384 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -631.087551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.087551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.917623 (E_RNA) where: Base-Base interactions energy: -438.661 where: short stacking energy: -195.763 Base-Backbone interact. energy: -0.807 local terms energy: -193.449649 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -666.800556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.800556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.233368 (E_RNA) where: Base-Base interactions energy: -465.367 where: short stacking energy: -214.289 Base-Backbone interact. energy: -0.145 local terms energy: -201.721279 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -631.108650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.108650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.390048 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -186.587 Base-Backbone interact. energy: 0.282 local terms energy: -198.520101 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -58.496 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: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -631.442169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.442169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.289386 (E_RNA) where: Base-Base interactions energy: -435.054 where: short stacking energy: -200.154 Base-Backbone interact. energy: 0.299 local terms energy: -199.534299 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -62.063 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -571.092028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.092028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.386595 (E_RNA) where: Base-Base interactions energy: -377.591 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.319 local terms energy: -194.477454 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -611.404418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.404418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.265910 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -189.929 Base-Backbone interact. energy: -0.071 local terms energy: -199.160247 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -56.491 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -528.173112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.173112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.346632 (E_RNA) where: Base-Base interactions energy: -373.258 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.169 local terms energy: -156.919814 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -409.989588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.989588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.870697 (E_RNA) where: Base-Base interactions energy: -289.426 where: short stacking energy: -130.182 Base-Backbone interact. energy: 0.138 local terms energy: -128.582566 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -729.698732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.698732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.813076 (E_RNA) where: Base-Base interactions energy: -499.432 where: short stacking energy: -235.171 Base-Backbone interact. energy: -0.028 local terms energy: -230.354031 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -63.626 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: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -694.421393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.421393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.139462 (E_RNA) where: Base-Base interactions energy: -487.213 where: short stacking energy: -219.877 Base-Backbone interact. energy: -0.625 local terms energy: -207.301376 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -61.909 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: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -707.582633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.582633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.942042 (E_RNA) where: Base-Base interactions energy: -488.065 where: short stacking energy: -221.829 Base-Backbone interact. energy: -0.755 local terms energy: -219.121712 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -62.559 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -648.963446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.963446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.232284 (E_RNA) where: Base-Base interactions energy: -446.051 where: short stacking energy: -211.011 Base-Backbone interact. energy: -0.553 local terms energy: -209.628140 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -58.227 Dist. restrs. and SS energy: 7.269 (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: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -626.119345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.119345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.930766 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -187.397 Base-Backbone interact. energy: -0.916 local terms energy: -207.366591 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -597.243912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.243912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.725049 (E_RNA) where: Base-Base interactions energy: -407.462 where: short stacking energy: -188.140 Base-Backbone interact. energy: -0.330 local terms energy: -189.933081 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -44.345 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: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -622.450407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.450407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.735443 (E_RNA) where: Base-Base interactions energy: -441.018 where: short stacking energy: -193.822 Base-Backbone interact. energy: -1.277 local terms energy: -180.440720 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -52.386 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: 14 Temperature: 1.250000 Total energy: -576.385420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.385420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522312 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -180.479 Base-Backbone interact. energy: -1.158 local terms energy: -171.876293 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -548.859568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.859568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.333021 (E_RNA) where: Base-Base interactions energy: -371.816 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.384 local terms energy: -178.133154 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -397.409258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.409258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.741333 (E_RNA) where: Base-Base interactions energy: -254.533 where: short stacking energy: -116.663 Base-Backbone interact. energy: -0.375 local terms energy: -154.833920 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 12.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -719.717587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.717587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.131660 (E_RNA) where: Base-Base interactions energy: -503.972 where: short stacking energy: -236.629 Base-Backbone interact. energy: 0.297 local terms energy: -216.456193 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -63.172 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: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -708.326343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.326343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.563525 (E_RNA) where: Base-Base interactions energy: -482.381 where: short stacking energy: -223.239 Base-Backbone interact. energy: -0.777 local terms energy: -225.406076 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -63.688 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -671.408848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.408848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.773119 (E_RNA) where: Base-Base interactions energy: -460.613 where: short stacking energy: -210.427 Base-Backbone interact. energy: -0.422 local terms energy: -210.737558 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -56.953 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -670.849875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.849875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.306975 (E_RNA) where: Base-Base interactions energy: -455.178 where: short stacking energy: -203.971 Base-Backbone interact. energy: -1.441 local terms energy: -214.688314 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -64.305 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -627.462107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.462107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.034264 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -173.350 Base-Backbone interact. energy: -1.084 local terms energy: -200.087320 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -662.308580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.308580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.764245 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -203.845 Base-Backbone interact. energy: -0.220 local terms energy: -219.799085 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -594.384884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706899 (E_RNA) where: Base-Base interactions energy: -395.069 where: short stacking energy: -177.873 Base-Backbone interact. energy: -0.050 local terms energy: -200.587461 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -578.932317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.932317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.780274 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.961 local terms energy: -175.796701 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -35.866 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: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -571.283322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.283322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.828653 (E_RNA) where: Base-Base interactions energy: -395.472 where: short stacking energy: -171.701 Base-Backbone interact. energy: 0.369 local terms energy: -176.725858 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -41.069 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: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -433.140788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.140788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.770245 (E_RNA) where: Base-Base interactions energy: -291.734 where: short stacking energy: -127.502 Base-Backbone interact. energy: -0.743 local terms energy: -153.293099 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 12.629 (S_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: -732.816851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.816851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.151337 (E_RNA) where: Base-Base interactions energy: -497.222 where: short stacking energy: -228.267 Base-Backbone interact. energy: -0.669 local terms energy: -235.260357 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -64.977 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: 16 Temperature: 0.950000 Total energy: -720.191014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.191014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.522646 (E_RNA) where: Base-Base interactions energy: -500.414 where: short stacking energy: -238.346 Base-Backbone interact. energy: 0.815 local terms energy: -220.923611 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -64.580 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: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -685.273238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.273238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.320502 (E_RNA) where: Base-Base interactions energy: -476.369 where: short stacking energy: -216.403 Base-Backbone interact. energy: -0.707 local terms energy: -209.244258 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -660.385353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.385353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.984765 (E_RNA) where: Base-Base interactions energy: -454.538 where: short stacking energy: -215.610 Base-Backbone interact. energy: -1.975 local terms energy: -204.471391 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -663.905191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.905191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.148926 (E_RNA) where: Base-Base interactions energy: -457.008 where: short stacking energy: -214.981 Base-Backbone interact. energy: 0.834 local terms energy: -207.975551 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -61.199 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: 16 Temperature: 1.150000 Total energy: -630.522936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.522936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.129843 (E_RNA) where: Base-Base interactions energy: -444.844 where: short stacking energy: -187.505 Base-Backbone interact. energy: -0.258 local terms energy: -187.027998 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -55.260 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: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -581.964159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.964159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.701694 (E_RNA) where: Base-Base interactions energy: -386.540 where: short stacking energy: -174.583 Base-Backbone interact. energy: -0.047 local terms energy: -196.114975 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -573.041426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.041426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.327051 (E_RNA) where: Base-Base interactions energy: -400.505 where: short stacking energy: -170.364 Base-Backbone interact. energy: -0.733 local terms energy: -172.088615 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -43.411 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: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -529.909754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.909754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.236947 (E_RNA) where: Base-Base interactions energy: -370.077 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.283 local terms energy: -161.877171 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -504.911638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.911638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.115072 (E_RNA) where: Base-Base interactions energy: -346.766 where: short stacking energy: -144.881 Base-Backbone interact. energy: 0.737 local terms energy: -164.086994 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 5.203 (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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -725.502708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.502708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.752748 (E_RNA) where: Base-Base interactions energy: -494.823 where: short stacking energy: -232.528 Base-Backbone interact. energy: -0.487 local terms energy: -230.442928 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -68.431 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -717.014469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.014469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.142942 (E_RNA) where: Base-Base interactions energy: -490.033 where: short stacking energy: -226.387 Base-Backbone interact. energy: -1.040 local terms energy: -226.070412 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -63.544 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: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -690.680164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.680164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.987698 (E_RNA) where: Base-Base interactions energy: -480.087 where: short stacking energy: -225.253 Base-Backbone interact. energy: -1.253 local terms energy: -209.647806 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -61.909 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: 17 Temperature: 1.050000 Total energy: -677.114084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.114084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.342234 (E_RNA) where: Base-Base interactions energy: -458.349 where: short stacking energy: -207.621 Base-Backbone interact. energy: -1.025 local terms energy: -217.968755 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -60.300 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: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -664.233913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.233913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.616293 (E_RNA) where: Base-Base interactions energy: -461.511 where: short stacking energy: -209.425 Base-Backbone interact. energy: -0.161 local terms energy: -202.943613 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -55.671 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: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -647.178669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.178669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.003963 (E_RNA) where: Base-Base interactions energy: -443.509 where: short stacking energy: -198.002 Base-Backbone interact. energy: 0.465 local terms energy: -204.960621 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -591.630345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.630345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.878216 (E_RNA) where: Base-Base interactions energy: -405.932 where: short stacking energy: -173.345 Base-Backbone interact. energy: 2.154 local terms energy: -189.100555 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -48.146 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: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -601.135954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.135954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.601968 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -178.504 Base-Backbone interact. energy: -0.075 local terms energy: -184.744437 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -54.743 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: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -563.520603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.520603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.136148 (E_RNA) where: Base-Base interactions energy: -393.214 where: short stacking energy: -162.203 Base-Backbone interact. energy: 0.424 local terms energy: -172.345221 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -534.616283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.616283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.388739 (E_RNA) where: Base-Base interactions energy: -377.382 where: short stacking energy: -153.810 Base-Backbone interact. energy: 1.663 local terms energy: -159.669403 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -732.403141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.403141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.026812 (E_RNA) where: Base-Base interactions energy: -501.304 where: short stacking energy: -237.725 Base-Backbone interact. energy: 0.729 local terms energy: -232.451789 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -66.571 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -705.877117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.877117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.187255 (E_RNA) where: Base-Base interactions energy: -486.877 where: short stacking energy: -232.415 Base-Backbone interact. energy: -0.317 local terms energy: -218.993827 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -61.077 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -691.916381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.916381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.628618 (E_RNA) where: Base-Base interactions energy: -476.893 where: short stacking energy: -216.009 Base-Backbone interact. energy: -0.159 local terms energy: -215.577402 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -652.680935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.680935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.969587 (E_RNA) where: Base-Base interactions energy: -456.543 where: short stacking energy: -206.532 Base-Backbone interact. energy: -0.453 local terms energy: -195.974027 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -53.721 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: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -670.360132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.360132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.847423 (E_RNA) where: Base-Base interactions energy: -456.473 where: short stacking energy: -202.628 Base-Backbone interact. energy: 0.362 local terms energy: -214.736549 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -54.320 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -631.584629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.584629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.174536 (E_RNA) where: Base-Base interactions energy: -436.436 where: short stacking energy: -183.852 Base-Backbone interact. energy: -0.720 local terms energy: -195.018198 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -53.600 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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -596.456230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.456230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743940 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -190.214 Base-Backbone interact. energy: 1.173 local terms energy: -185.767848 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -52.583 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: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -576.048534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.048534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.717888 (E_RNA) where: Base-Base interactions energy: -403.719 where: short stacking energy: -177.101 Base-Backbone interact. energy: -1.011 local terms energy: -171.987891 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -48.867 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: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -547.371556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.371556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.576364 (E_RNA) where: Base-Base interactions energy: -379.576 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.164 local terms energy: -168.836268 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -42.340 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: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -566.702939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.804999 (E_RNA) where: Base-Base interactions energy: -384.592 where: short stacking energy: -173.663 Base-Backbone interact. energy: 0.889 local terms energy: -184.101914 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -52.140 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: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -722.425921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.425921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.749046 (E_RNA) where: Base-Base interactions energy: -495.309 where: short stacking energy: -235.592 Base-Backbone interact. energy: -2.259 local terms energy: -225.181523 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -64.713 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -714.008734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.008734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.524276 (E_RNA) where: Base-Base interactions energy: -491.658 where: short stacking energy: -226.708 Base-Backbone interact. energy: -0.313 local terms energy: -222.553408 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -67.937 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: 19 Temperature: 1.000000 Total energy: -690.702969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.702969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.528441 (E_RNA) where: Base-Base interactions energy: -481.973 where: short stacking energy: -220.730 Base-Backbone interact. energy: -0.598 local terms energy: -208.957212 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -60.183 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -679.601270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.601270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.880655 (E_RNA) where: Base-Base interactions energy: -458.430 where: short stacking energy: -212.387 Base-Backbone interact. energy: 0.258 local terms energy: -221.708123 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -65.079 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -640.146395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.146395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.579423 (E_RNA) where: Base-Base interactions energy: -426.130 where: short stacking energy: -193.531 Base-Backbone interact. energy: -1.351 local terms energy: -213.098063 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -56.831 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -630.101260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.101260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.244944 (E_RNA) where: Base-Base interactions energy: -442.313 where: short stacking energy: -201.132 Base-Backbone interact. energy: 4.680 local terms energy: -192.612401 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -629.473512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.473512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.680820 (E_RNA) where: Base-Base interactions energy: -432.950 where: short stacking energy: -193.278 Base-Backbone interact. energy: -0.672 local terms energy: -196.058634 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -51.139 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: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -575.704353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.704353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249259 (E_RNA) where: Base-Base interactions energy: -404.483 where: short stacking energy: -189.367 Base-Backbone interact. energy: 0.021 local terms energy: -171.786606 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -534.601866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.601866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.536827 (E_RNA) where: Base-Base interactions energy: -377.229 where: short stacking energy: -160.727 Base-Backbone interact. energy: -1.988 local terms energy: -156.319981 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -37.666 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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -569.079995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.598746 (E_RNA) where: Base-Base interactions energy: -400.648 where: short stacking energy: -174.495 Base-Backbone interact. energy: -0.928 local terms energy: -168.022078 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -42.432 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: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -731.568083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.568083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.728035 (E_RNA) where: Base-Base interactions energy: -504.753 where: short stacking energy: -236.369 Base-Backbone interact. energy: -0.672 local terms energy: -226.302874 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -68.370 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: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -701.183764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.183764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.792870 (E_RNA) where: Base-Base interactions energy: -489.151 where: short stacking energy: -216.961 Base-Backbone interact. energy: 5.018 local terms energy: -217.660084 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -61.894 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -694.485519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.485519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.798469 (E_RNA) where: Base-Base interactions energy: -487.853 where: short stacking energy: -222.446 Base-Backbone interact. energy: -0.487 local terms energy: -206.459247 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -684.197761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.197761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.378965 (E_RNA) where: Base-Base interactions energy: -475.203 where: short stacking energy: -218.090 Base-Backbone interact. energy: -0.692 local terms energy: -208.484457 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -60.802 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: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -653.561846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.561846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.980763 (E_RNA) where: Base-Base interactions energy: -438.784 where: short stacking energy: -200.247 Base-Backbone interact. energy: -0.102 local terms energy: -215.094758 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -55.804 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -663.503824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.503824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.686161 (E_RNA) where: Base-Base interactions energy: -454.862 where: short stacking energy: -201.246 Base-Backbone interact. energy: -0.499 local terms energy: -208.324770 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -607.219146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.219146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.727676 (E_RNA) where: Base-Base interactions energy: -413.200 where: short stacking energy: -186.131 Base-Backbone interact. energy: -0.394 local terms energy: -194.133526 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -592.673632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.673632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.275940 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -186.011 Base-Backbone interact. energy: -0.511 local terms energy: -190.785860 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -587.476881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.476881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.421380 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -184.430 Base-Backbone interact. energy: 0.719 local terms energy: -178.491399 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -555.536489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.536489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.657089 (E_RNA) where: Base-Base interactions energy: -393.250 where: short stacking energy: -167.243 Base-Backbone interact. energy: 1.753 local terms energy: -165.159367 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -727.021652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.021652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.242006 (E_RNA) where: Base-Base interactions energy: -502.214 where: short stacking energy: -232.170 Base-Backbone interact. energy: -0.439 local terms energy: -224.589314 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -68.535 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -699.535228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.535228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.741544 (E_RNA) where: Base-Base interactions energy: -476.946 where: short stacking energy: -210.875 Base-Backbone interact. energy: 1.765 local terms energy: -224.560129 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -66.743 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -691.204152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.204152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.754547 (E_RNA) where: Base-Base interactions energy: -471.874 where: short stacking energy: -229.869 Base-Backbone interact. energy: -0.407 local terms energy: -219.473139 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -65.721 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: 21 Temperature: 1.050000 Total energy: -672.508563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.508563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.299400 (E_RNA) where: Base-Base interactions energy: -458.840 where: short stacking energy: -212.026 Base-Backbone interact. energy: -0.029 local terms energy: -214.430624 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -60.286 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: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -667.433491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.433491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.418408 (E_RNA) where: Base-Base interactions energy: -457.145 where: short stacking energy: -213.536 Base-Backbone interact. energy: -0.086 local terms energy: -211.187799 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -652.341811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.341811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.868364 (E_RNA) where: Base-Base interactions energy: -452.238 where: short stacking energy: -201.262 Base-Backbone interact. energy: -0.106 local terms energy: -200.523916 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -57.003 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: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -606.892441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.892441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.298285 (E_RNA) where: Base-Base interactions energy: -416.620 where: short stacking energy: -189.056 Base-Backbone interact. energy: -0.267 local terms energy: -190.410716 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -607.450750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.450750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.113438 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -175.161 Base-Backbone interact. energy: -0.656 local terms energy: -191.303624 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -549.558287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.558287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.213673 (E_RNA) where: Base-Base interactions energy: -380.037 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.602 local terms energy: -171.574124 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -38.413 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: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -565.021150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.021150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.516084 (E_RNA) where: Base-Base interactions energy: -381.791 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.601 local terms energy: -184.124625 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -719.377380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.377380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.484104 (E_RNA) where: Base-Base interactions energy: -498.985 where: short stacking energy: -230.159 Base-Backbone interact. energy: 1.614 local terms energy: -222.113299 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -63.078 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -738.258846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.258846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.445197 (E_RNA) where: Base-Base interactions energy: -515.691 where: short stacking energy: -246.466 Base-Backbone interact. energy: 1.166 local terms energy: -223.920304 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -69.436 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -694.820290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.820290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.927418 (E_RNA) where: Base-Base interactions energy: -482.719 where: short stacking energy: -212.159 Base-Backbone interact. energy: 0.010 local terms energy: -212.217979 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -58.789 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -664.283772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.283772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.488147 (E_RNA) where: Base-Base interactions energy: -452.154 where: short stacking energy: -200.953 Base-Backbone interact. energy: -0.284 local terms energy: -212.050354 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -61.552 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -666.785139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.785139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.508289 (E_RNA) where: Base-Base interactions energy: -460.348 where: short stacking energy: -211.086 Base-Backbone interact. energy: -0.947 local terms energy: -206.213570 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -54.465 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -639.845087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.845087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.068761 (E_RNA) where: Base-Base interactions energy: -434.945 where: short stacking energy: -198.588 Base-Backbone interact. energy: -0.598 local terms energy: -205.525440 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -54.800 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: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -627.192880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.192880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.608475 (E_RNA) where: Base-Base interactions energy: -429.942 where: short stacking energy: -199.648 Base-Backbone interact. energy: -0.133 local terms energy: -198.533573 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -596.225212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.225212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.841120 (E_RNA) where: Base-Base interactions energy: -415.772 where: short stacking energy: -175.809 Base-Backbone interact. energy: 0.367 local terms energy: -181.436219 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -56.710 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: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -569.028454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.028454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.149061 (E_RNA) where: Base-Base interactions energy: -400.284 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.236 local terms energy: -175.629022 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -530.832615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.832615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.533138 (E_RNA) where: Base-Base interactions energy: -378.436 where: short stacking energy: -160.640 Base-Backbone interact. energy: 0.220 local terms energy: -153.317019 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -33.931 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: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -726.956552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.956552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.682373 (E_RNA) where: Base-Base interactions energy: -496.382 where: short stacking energy: -229.756 Base-Backbone interact. energy: 0.687 local terms energy: -231.987814 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -72.294 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: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -726.560487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.560487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.065328 (E_RNA) where: Base-Base interactions energy: -496.407 where: short stacking energy: -235.315 Base-Backbone interact. energy: -0.365 local terms energy: -230.292416 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -68.659 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -695.722255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.722255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.903172 (E_RNA) where: Base-Base interactions energy: -474.231 where: short stacking energy: -210.245 Base-Backbone interact. energy: -0.109 local terms energy: -221.563370 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -63.251 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: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -690.800692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.800692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.950466 (E_RNA) where: Base-Base interactions energy: -484.535 where: short stacking energy: -220.289 Base-Backbone interact. energy: 1.175 local terms energy: -207.589848 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -62.230 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: 23 Temperature: 1.100000 Total energy: -685.382649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.382649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.468219 (E_RNA) where: Base-Base interactions energy: -479.645 where: short stacking energy: -217.278 Base-Backbone interact. energy: 0.509 local terms energy: -206.332051 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -62.772 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -632.952252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.952252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.560735 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -191.490 Base-Backbone interact. energy: 0.069 local terms energy: -200.821322 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -51.999 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: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -634.935513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.935513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.719423 (E_RNA) where: Base-Base interactions energy: -439.596 where: short stacking energy: -193.352 Base-Backbone interact. energy: 0.327 local terms energy: -197.450947 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -577.719879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.719879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.932320 (E_RNA) where: Base-Base interactions energy: -409.828 where: short stacking energy: -176.995 Base-Backbone interact. energy: 1.136 local terms energy: -171.240753 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -581.695083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.793952 (E_RNA) where: Base-Base interactions energy: -400.312 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.345 local terms energy: -182.136379 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -557.067914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.067914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747696 (E_RNA) where: Base-Base interactions energy: -400.810 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.042 local terms energy: -156.895958 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -49.079 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: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -735.862033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.862033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.248547 (E_RNA) where: Base-Base interactions energy: -498.699 where: short stacking energy: -219.603 Base-Backbone interact. energy: -0.232 local terms energy: -237.317907 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -71.898 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: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -697.126610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.126610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.643475 (E_RNA) where: Base-Base interactions energy: -485.580 where: short stacking energy: -233.497 Base-Backbone interact. energy: -0.622 local terms energy: -211.441313 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -63.371 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -699.516983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.516983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.697788 (E_RNA) where: Base-Base interactions energy: -477.993 where: short stacking energy: -222.640 Base-Backbone interact. energy: -0.168 local terms energy: -221.536182 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -66.867 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: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -682.106323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.106323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.503656 (E_RNA) where: Base-Base interactions energy: -460.695 where: short stacking energy: -224.190 Base-Backbone interact. energy: -0.734 local terms energy: -221.075075 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -62.275 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: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -672.414779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.414779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.084571 (E_RNA) where: Base-Base interactions energy: -468.676 where: short stacking energy: -222.245 Base-Backbone interact. energy: -0.674 local terms energy: -203.734226 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -65.020 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: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -642.661512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.661512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.499000 (E_RNA) where: Base-Base interactions energy: -447.429 where: short stacking energy: -206.664 Base-Backbone interact. energy: -0.283 local terms energy: -195.786787 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -59.309 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: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -622.049579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.049579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.805024 (E_RNA) where: Base-Base interactions energy: -432.799 where: short stacking energy: -187.980 Base-Backbone interact. energy: -0.757 local terms energy: -191.248857 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -614.590449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.590449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.862184 (E_RNA) where: Base-Base interactions energy: -429.400 where: short stacking energy: -192.468 Base-Backbone interact. energy: 1.171 local terms energy: -191.633396 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 5.272 (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: 24 Temperature: 1.300000 Total energy: -587.971928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.971928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.707380 (E_RNA) where: Base-Base interactions energy: -405.266 where: short stacking energy: -176.273 Base-Backbone interact. energy: -0.209 local terms energy: -183.232896 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -554.852073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.852073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.026800 (E_RNA) where: Base-Base interactions energy: -387.680 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.453 local terms energy: -169.893728 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 3.175 (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: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -714.098929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.098929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.455155 (E_RNA) where: Base-Base interactions energy: -479.785 where: short stacking energy: -236.347 Base-Backbone interact. energy: -0.376 local terms energy: -234.294566 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -66.117 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: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -712.921885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.921885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.222893 (E_RNA) where: Base-Base interactions energy: -491.602 where: short stacking energy: -230.746 Base-Backbone interact. energy: -0.028 local terms energy: -221.593090 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -70.885 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: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -702.657203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.657203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.208220 (E_RNA) where: Base-Base interactions energy: -484.889 where: short stacking energy: -232.385 Base-Backbone interact. energy: -1.043 local terms energy: -217.276494 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -68.004 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: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -681.353679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.353679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.870851 (E_RNA) where: Base-Base interactions energy: -452.042 where: short stacking energy: -215.527 Base-Backbone interact. energy: -0.197 local terms energy: -229.632053 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -66.366 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -661.179045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.179045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.078132 (E_RNA) where: Base-Base interactions energy: -454.405 where: short stacking energy: -208.565 Base-Backbone interact. energy: 2.623 local terms energy: -210.295568 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -659.985534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.985534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.755494 (E_RNA) where: Base-Base interactions energy: -455.962 where: short stacking energy: -198.126 Base-Backbone interact. energy: -0.704 local terms energy: -204.088700 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -58.528 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: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -632.717206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.717206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.955049 (E_RNA) where: Base-Base interactions energy: -448.865 where: short stacking energy: -203.523 Base-Backbone interact. energy: 0.179 local terms energy: -184.269171 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -57.575 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: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -601.691063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.691063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.862566 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -177.379 Base-Backbone interact. energy: -0.768 local terms energy: -169.402512 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -53.384 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -558.093954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.093954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.587367 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -167.265 Base-Backbone interact. energy: -1.016 local terms energy: -165.388518 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -564.368200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.368200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.597965 (E_RNA) where: Base-Base interactions energy: -382.034 where: short stacking energy: -170.888 Base-Backbone interact. energy: -1.036 local terms energy: -181.527394 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -46.018 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: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -709.495677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.495677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.316350 (E_RNA) where: Base-Base interactions energy: -486.374 where: short stacking energy: -223.198 Base-Backbone interact. energy: -1.658 local terms energy: -222.283986 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -714.507797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.507797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.054956 (E_RNA) where: Base-Base interactions energy: -506.710 where: short stacking energy: -235.239 Base-Backbone interact. energy: -1.922 local terms energy: -206.422546 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -63.045 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -698.880724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.880724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.904070 (E_RNA) where: Base-Base interactions energy: -496.731 where: short stacking energy: -231.062 Base-Backbone interact. energy: -1.184 local terms energy: -200.988926 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -59.889 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: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -672.723410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.723410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.080118 (E_RNA) where: Base-Base interactions energy: -456.152 where: short stacking energy: -203.025 Base-Backbone interact. energy: -0.423 local terms energy: -216.505427 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -56.456 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -654.574750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.574750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.418817 (E_RNA) where: Base-Base interactions energy: -448.355 where: short stacking energy: -195.921 Base-Backbone interact. energy: -0.856 local terms energy: -206.207293 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -57.632 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: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -651.484796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.484796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.042285 (E_RNA) where: Base-Base interactions energy: -451.645 where: short stacking energy: -207.503 Base-Backbone interact. energy: 0.156 local terms energy: -200.552808 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -52.824 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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -637.639748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.639748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.045443 (E_RNA) where: Base-Base interactions energy: -441.578 where: short stacking energy: -198.272 Base-Backbone interact. energy: -1.729 local terms energy: -194.738099 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -55.697 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -600.716399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.716399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.776099 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -188.914 Base-Backbone interact. energy: -0.422 local terms energy: -190.836252 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -566.066815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.066815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.843858 (E_RNA) where: Base-Base interactions energy: -391.508 where: short stacking energy: -171.067 Base-Backbone interact. energy: -2.588 local terms energy: -172.748711 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -526.923424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.923424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.403705 (E_RNA) where: Base-Base interactions energy: -363.626 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.465 local terms energy: -163.312934 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -708.271554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.271554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.336282 (E_RNA) where: Base-Base interactions energy: -480.157 where: short stacking energy: -214.195 Base-Backbone interact. energy: -0.143 local terms energy: -228.036190 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -59.193 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -698.158721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.158721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.347241 (E_RNA) where: Base-Base interactions energy: -484.672 where: short stacking energy: -223.035 Base-Backbone interact. energy: -0.130 local terms energy: -213.545644 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -697.585750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.585750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.648960 (E_RNA) where: Base-Base interactions energy: -479.639 where: short stacking energy: -220.272 Base-Backbone interact. energy: -0.009 local terms energy: -218.001158 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -677.837683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.837683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.751310 (E_RNA) where: Base-Base interactions energy: -460.145 where: short stacking energy: -214.485 Base-Backbone interact. energy: -1.537 local terms energy: -217.070222 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -60.635 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -669.794882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.794882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.388210 (E_RNA) where: Base-Base interactions energy: -451.396 where: short stacking energy: -193.613 Base-Backbone interact. energy: -0.393 local terms energy: -218.599845 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -62.287 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -651.718684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.718684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.958784 (E_RNA) where: Base-Base interactions energy: -453.763 where: short stacking energy: -199.223 Base-Backbone interact. energy: -0.356 local terms energy: -197.839041 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -632.589270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.589270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.064429 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -204.614 Base-Backbone interact. energy: -0.399 local terms energy: -201.874078 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -64.065 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -593.757731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.757731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.829397 (E_RNA) where: Base-Base interactions energy: -409.930 where: short stacking energy: -181.190 Base-Backbone interact. energy: -0.518 local terms energy: -184.382007 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -582.585521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.585521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.475365 (E_RNA) where: Base-Base interactions energy: -399.149 where: short stacking energy: -176.355 Base-Backbone interact. energy: -0.816 local terms energy: -183.510502 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -539.178313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.549438 (E_RNA) where: Base-Base interactions energy: -391.969 where: short stacking energy: -163.784 Base-Backbone interact. energy: 0.404 local terms energy: -147.984235 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -40.673 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: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -724.516006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.516006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.861545 (E_RNA) where: Base-Base interactions energy: -486.074 where: short stacking energy: -233.415 Base-Backbone interact. energy: -0.008 local terms energy: -238.779585 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -69.880 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -696.501939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.501939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.579564 (E_RNA) where: Base-Base interactions energy: -487.223 where: short stacking energy: -215.452 Base-Backbone interact. energy: -0.139 local terms energy: -209.217881 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -55.654 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: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -699.793283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.793283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.265195 (E_RNA) where: Base-Base interactions energy: -486.215 where: short stacking energy: -224.869 Base-Backbone interact. energy: -0.177 local terms energy: -213.873625 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -61.209 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: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -677.847882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.847882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.007166 (E_RNA) where: Base-Base interactions energy: -469.081 where: short stacking energy: -201.482 Base-Backbone interact. energy: -0.281 local terms energy: -208.645157 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -62.375 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: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -651.670615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.670615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.476590 (E_RNA) where: Base-Base interactions energy: -447.288 where: short stacking energy: -211.054 Base-Backbone interact. energy: -0.010 local terms energy: -205.178848 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -58.593 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: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -665.050819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.050819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.327355 (E_RNA) where: Base-Base interactions energy: -458.065 where: short stacking energy: -192.759 Base-Backbone interact. energy: 0.163 local terms energy: -207.426026 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -54.783 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: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -621.245805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.245805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.675031 (E_RNA) where: Base-Base interactions energy: -415.486 where: short stacking energy: -184.369 Base-Backbone interact. energy: 0.020 local terms energy: -206.209762 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -57.936 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -613.718585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.718585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.537607 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -191.887 Base-Backbone interact. energy: -0.403 local terms energy: -180.184634 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -54.540 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: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -584.993400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.993400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.649762 (E_RNA) where: Base-Base interactions energy: -405.711 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.283 local terms energy: -179.656189 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -46.695 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: 28 Temperature: 1.350000 Total energy: -551.813543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.813543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.144246 (E_RNA) where: Base-Base interactions energy: -364.992 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.139 local terms energy: -188.014033 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -52.963 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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -733.568025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.568025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.602300 (E_RNA) where: Base-Base interactions energy: -500.577 where: short stacking energy: -238.445 Base-Backbone interact. energy: -1.768 local terms energy: -231.257762 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -69.189 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -718.316366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.316366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.569759 (E_RNA) where: Base-Base interactions energy: -487.139 where: short stacking energy: -230.343 Base-Backbone interact. energy: -1.254 local terms energy: -230.176445 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -68.303 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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -699.130611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.130611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.992208 (E_RNA) where: Base-Base interactions energy: -480.601 where: short stacking energy: -217.337 Base-Backbone interact. energy: 0.700 local terms energy: -220.090936 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -61.626 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -678.548303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.548303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.029201 (E_RNA) where: Base-Base interactions energy: -458.321 where: short stacking energy: -215.380 Base-Backbone interact. energy: -0.115 local terms energy: -220.593420 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -65.122 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: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -666.422750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.422750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.797358 (E_RNA) where: Base-Base interactions energy: -459.958 where: short stacking energy: -201.197 Base-Backbone interact. energy: -0.631 local terms energy: -206.208216 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -58.855 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -666.341688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.341688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.781034 (E_RNA) where: Base-Base interactions energy: -463.682 where: short stacking energy: -198.804 Base-Backbone interact. energy: -0.919 local terms energy: -202.180804 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -59.224 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: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -634.764506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.764506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.303294 (E_RNA) where: Base-Base interactions energy: -446.039 where: short stacking energy: -193.798 Base-Backbone interact. energy: -0.209 local terms energy: -189.054639 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -622.017359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.017359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.478266 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -189.130 Base-Backbone interact. energy: -1.434 local terms energy: -195.169245 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -55.204 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: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -579.103755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.103755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370729 (E_RNA) where: Base-Base interactions energy: -407.720 where: short stacking energy: -181.381 Base-Backbone interact. energy: -0.245 local terms energy: -172.405956 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.046 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: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -584.590991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.590991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.445097 (E_RNA) where: Base-Base interactions energy: -390.285 where: short stacking energy: -178.650 Base-Backbone interact. energy: -0.221 local terms energy: -196.938918 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -53.936 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -727.579884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.579884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.877091 (E_RNA) where: Base-Base interactions energy: -487.430 where: short stacking energy: -239.955 Base-Backbone interact. energy: -1.025 local terms energy: -239.421599 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -717.489221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.489221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.158330 (E_RNA) where: Base-Base interactions energy: -503.434 where: short stacking energy: -234.322 Base-Backbone interact. energy: -0.674 local terms energy: -214.050312 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -698.283023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.283023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.564780 (E_RNA) where: Base-Base interactions energy: -476.073 where: short stacking energy: -213.935 Base-Backbone interact. energy: -1.625 local terms energy: -220.867120 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -68.058 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -687.261737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.261737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.849837 (E_RNA) where: Base-Base interactions energy: -460.876 where: short stacking energy: -214.759 Base-Backbone interact. energy: -0.116 local terms energy: -226.857567 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -69.401 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -666.759778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.759778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.203307 (E_RNA) where: Base-Base interactions energy: -457.718 where: short stacking energy: -216.775 Base-Backbone interact. energy: -1.534 local terms energy: -207.951595 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -642.916873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.916873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.329680 (E_RNA) where: Base-Base interactions energy: -439.201 where: short stacking energy: -193.373 Base-Backbone interact. energy: -0.146 local terms energy: -203.982895 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -617.788721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.788721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.316932 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -188.255 Base-Backbone interact. energy: -0.489 local terms energy: -191.526515 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -54.693 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: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -605.210732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.210732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.052366 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -180.649 Base-Backbone interact. energy: -1.961 local terms energy: -194.842096 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -589.270845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.270845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.675468 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -178.532 Base-Backbone interact. energy: -0.739 local terms energy: -184.122186 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -550.557852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.557852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.177998 (E_RNA) where: Base-Base interactions energy: -395.012 where: short stacking energy: -176.327 Base-Backbone interact. energy: 0.525 local terms energy: -156.691539 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -734.390660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.390660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.916097 (E_RNA) where: Base-Base interactions energy: -497.095 where: short stacking energy: -236.072 Base-Backbone interact. energy: -1.028 local terms energy: -236.792813 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -66.571 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -708.631579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.631579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.933522 (E_RNA) where: Base-Base interactions energy: -482.062 where: short stacking energy: -235.399 Base-Backbone interact. energy: -1.056 local terms energy: -225.815632 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -64.888 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -701.032430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.032430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.122491 (E_RNA) where: Base-Base interactions energy: -476.442 where: short stacking energy: -226.674 Base-Backbone interact. energy: -0.211 local terms energy: -224.468616 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -64.828 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -687.155209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.155209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.345030 (E_RNA) where: Base-Base interactions energy: -482.921 where: short stacking energy: -227.089 Base-Backbone interact. energy: -0.252 local terms energy: -204.172428 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -641.262205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.262205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.683641 (E_RNA) where: Base-Base interactions energy: -446.825 where: short stacking energy: -186.446 Base-Backbone interact. energy: 0.076 local terms energy: -194.934656 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -57.278 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: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -644.791170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.791170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.538916 (E_RNA) where: Base-Base interactions energy: -449.798 where: short stacking energy: -198.818 Base-Backbone interact. energy: -1.084 local terms energy: -194.656837 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -54.223 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -633.887126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.887126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.271353 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -191.902 Base-Backbone interact. energy: -0.494 local terms energy: -202.414860 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -628.743235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.743235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.205656 (E_RNA) where: Base-Base interactions energy: -447.885 where: short stacking energy: -199.479 Base-Backbone interact. energy: 0.908 local terms energy: -183.228005 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -57.154 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -591.367980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.367980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590352 (E_RNA) where: Base-Base interactions energy: -416.643 where: short stacking energy: -192.586 Base-Backbone interact. energy: 1.159 local terms energy: -177.106997 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -52.321 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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -511.439461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.439461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.421372 (E_RNA) where: Base-Base interactions energy: -359.578 where: short stacking energy: -157.383 Base-Backbone interact. energy: -1.117 local terms energy: -158.726199 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 7.982 (S_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: 32 Temperature: 0.900000 Total energy: -740.985142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.985142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.269969 (E_RNA) where: Base-Base interactions energy: -515.825 where: short stacking energy: -247.908 Base-Backbone interact. energy: 0.677 local terms energy: -226.122137 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -62.374 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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -724.252934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.252934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.870155 (E_RNA) where: Base-Base interactions energy: -494.623 where: short stacking energy: -228.496 Base-Backbone interact. energy: -1.482 local terms energy: -228.764556 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -62.398 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -693.495636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.495636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.087102 (E_RNA) where: Base-Base interactions energy: -467.344 where: short stacking energy: -218.806 Base-Backbone interact. energy: -1.089 local terms energy: -225.654305 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -58.814 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -686.059930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.059930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.965997 (E_RNA) where: Base-Base interactions energy: -466.098 where: short stacking energy: -215.172 Base-Backbone interact. energy: -0.348 local terms energy: -220.520236 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -61.809 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: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -666.358937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.358937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.949059 (E_RNA) where: Base-Base interactions energy: -462.297 where: short stacking energy: -209.575 Base-Backbone interact. energy: 2.011 local terms energy: -206.663061 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -58.723 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -646.620311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.620311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.092999 (E_RNA) where: Base-Base interactions energy: -442.629 where: short stacking energy: -198.247 Base-Backbone interact. energy: -1.137 local terms energy: -203.327053 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -638.441206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.441206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.665984 (E_RNA) where: Base-Base interactions energy: -431.615 where: short stacking energy: -201.841 Base-Backbone interact. energy: -0.315 local terms energy: -207.735914 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -616.840205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.840205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.086237 (E_RNA) where: Base-Base interactions energy: -422.112 where: short stacking energy: -195.897 Base-Backbone interact. energy: -0.489 local terms energy: -195.485000 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -58.969 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -563.732510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.732510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.719418 (E_RNA) where: Base-Base interactions energy: -393.232 where: short stacking energy: -168.085 Base-Backbone interact. energy: 0.703 local terms energy: -172.190890 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -44.752 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: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -520.350400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.350400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.991933 (E_RNA) where: Base-Base interactions energy: -377.476 where: short stacking energy: -159.862 Base-Backbone interact. energy: 0.294 local terms energy: -146.810669 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -37.122 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: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -728.078689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.078689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.369348 (E_RNA) where: Base-Base interactions energy: -503.239 where: short stacking energy: -235.636 Base-Backbone interact. energy: -0.034 local terms energy: -225.096190 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -65.572 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: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -710.340543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.340543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.760240 (E_RNA) where: Base-Base interactions energy: -499.806 where: short stacking energy: -234.805 Base-Backbone interact. energy: 0.653 local terms energy: -211.607754 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -64.585 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -702.309640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.309640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.879352 (E_RNA) where: Base-Base interactions energy: -483.406 where: short stacking energy: -219.875 Base-Backbone interact. energy: -2.697 local terms energy: -216.775723 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -59.451 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: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -672.954315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.954315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.256767 (E_RNA) where: Base-Base interactions energy: -461.836 where: short stacking energy: -207.383 Base-Backbone interact. energy: -0.674 local terms energy: -210.746637 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -63.163 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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -685.324106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.324106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.891143 (E_RNA) where: Base-Base interactions energy: -476.424 where: short stacking energy: -213.858 Base-Backbone interact. energy: -0.575 local terms energy: -208.892136 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -56.293 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -651.809416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.809416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.125640 (E_RNA) where: Base-Base interactions energy: -446.687 where: short stacking energy: -205.498 Base-Backbone interact. energy: -0.262 local terms energy: -205.175953 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -53.609 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -630.974825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.974825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.513241 (E_RNA) where: Base-Base interactions energy: -448.382 where: short stacking energy: -211.153 Base-Backbone interact. energy: -0.373 local terms energy: -182.757706 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -60.252 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: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -619.706979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.706979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.225114 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -188.295 Base-Backbone interact. energy: 1.227 local terms energy: -195.662607 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -57.407 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -574.063860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.063860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.640048 (E_RNA) where: Base-Base interactions energy: -395.521 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.772 local terms energy: -178.347562 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -535.332932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.332932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.258360 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.737 local terms energy: -160.000556 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -42.636 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: 34 Temperature: 0.900000 Total energy: -726.816894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.816894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.157170 (E_RNA) where: Base-Base interactions energy: -492.803 where: short stacking energy: -242.999 Base-Backbone interact. energy: -1.383 local terms energy: -232.971142 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -67.113 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -700.598366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.598366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.173323 (E_RNA) where: Base-Base interactions energy: -478.517 where: short stacking energy: -212.897 Base-Backbone interact. energy: -0.816 local terms energy: -221.840024 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -63.105 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: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -693.170930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.170930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.028784 (E_RNA) where: Base-Base interactions energy: -477.078 where: short stacking energy: -231.495 Base-Backbone interact. energy: -0.128 local terms energy: -216.822712 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -63.046 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: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -670.347707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.347707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.640216 (E_RNA) where: Base-Base interactions energy: -455.929 where: short stacking energy: -200.114 Base-Backbone interact. energy: -0.201 local terms energy: -214.509895 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -59.279 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -674.610824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.610824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.915592 (E_RNA) where: Base-Base interactions energy: -471.059 where: short stacking energy: -214.245 Base-Backbone interact. energy: 0.081 local terms energy: -203.937787 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -656.037843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.037843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.800023 (E_RNA) where: Base-Base interactions energy: -459.099 where: short stacking energy: -199.184 Base-Backbone interact. energy: 1.936 local terms energy: -199.636744 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -58.340 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -630.575894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.575894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.236233 (E_RNA) where: Base-Base interactions energy: -444.010 where: short stacking energy: -201.930 Base-Backbone interact. energy: -0.408 local terms energy: -187.818127 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -57.234 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -632.458314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.458314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.251029 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -198.315 Base-Backbone interact. energy: -0.224 local terms energy: -199.553142 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -55.359 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: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -566.613695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.613695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.528026 (E_RNA) where: Base-Base interactions energy: -393.775 where: short stacking energy: -185.460 Base-Backbone interact. energy: -0.387 local terms energy: -178.366341 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -540.418219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.418219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.778017 (E_RNA) where: Base-Base interactions energy: -375.559 where: short stacking energy: -183.529 Base-Backbone interact. energy: -1.067 local terms energy: -167.151602 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -738.492716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.492716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.578800 (E_RNA) where: Base-Base interactions energy: -512.785 where: short stacking energy: -243.450 Base-Backbone interact. energy: -0.249 local terms energy: -225.544239 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -698.750333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.750333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.692897 (E_RNA) where: Base-Base interactions energy: -475.446 where: short stacking energy: -222.137 Base-Backbone interact. energy: -0.005 local terms energy: -224.242266 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -62.576 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: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -684.645504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.645504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.093148 (E_RNA) where: Base-Base interactions energy: -475.072 where: short stacking energy: -219.452 Base-Backbone interact. energy: 1.253 local terms energy: -211.274308 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -60.491 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: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -686.923701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.923701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.351912 (E_RNA) where: Base-Base interactions energy: -470.321 where: short stacking energy: -222.577 Base-Backbone interact. energy: -0.801 local terms energy: -216.229252 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -65.605 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -660.344582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.344582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.004948 (E_RNA) where: Base-Base interactions energy: -447.446 where: short stacking energy: -209.669 Base-Backbone interact. energy: -0.616 local terms energy: -212.942260 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -62.514 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: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -654.258420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.258420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.568022 (E_RNA) where: Base-Base interactions energy: -450.246 where: short stacking energy: -209.051 Base-Backbone interact. energy: 0.663 local terms energy: -204.985138 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -60.998 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -609.385687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.385687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.835756 (E_RNA) where: Base-Base interactions energy: -407.679 where: short stacking energy: -182.856 Base-Backbone interact. energy: -0.387 local terms energy: -203.770281 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 2.450 (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: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -579.888680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.888680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.205263 (E_RNA) where: Base-Base interactions energy: -401.188 where: short stacking energy: -180.419 Base-Backbone interact. energy: -0.697 local terms energy: -178.320006 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -561.522118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.522118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.970168 (E_RNA) where: Base-Base interactions energy: -383.950 where: short stacking energy: -174.623 Base-Backbone interact. energy: 0.168 local terms energy: -179.188780 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -558.864101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.864101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684621 (E_RNA) where: Base-Base interactions energy: -380.213 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.670 local terms energy: -180.801445 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -733.551680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.551680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.078414 (E_RNA) where: Base-Base interactions energy: -503.269 where: short stacking energy: -223.870 Base-Backbone interact. energy: -0.267 local terms energy: -230.542085 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -62.442 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -704.336583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.336583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.584837 (E_RNA) where: Base-Base interactions energy: -477.159 where: short stacking energy: -219.059 Base-Backbone interact. energy: -0.007 local terms energy: -227.419051 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -65.378 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -692.589246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.589246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.885572 (E_RNA) where: Base-Base interactions energy: -479.204 where: short stacking energy: -225.360 Base-Backbone interact. energy: -1.282 local terms energy: -212.399145 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -61.724 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -666.478449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.478449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.991927 (E_RNA) where: Base-Base interactions energy: -453.441 where: short stacking energy: -198.707 Base-Backbone interact. energy: -0.141 local terms energy: -213.410391 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -56.691 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -672.112917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.112917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.558313 (E_RNA) where: Base-Base interactions energy: -458.286 where: short stacking energy: -204.464 Base-Backbone interact. energy: 0.201 local terms energy: -214.473225 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -62.019 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: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -645.332779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.332779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.413339 (E_RNA) where: Base-Base interactions energy: -439.917 where: short stacking energy: -191.494 Base-Backbone interact. energy: 2.435 local terms energy: -207.930641 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -53.361 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: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -599.065876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.065876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.610997 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -177.906 Base-Backbone interact. energy: 0.527 local terms energy: -193.213757 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -606.974829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.974829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.557346 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -173.826 Base-Backbone interact. energy: -1.594 local terms energy: -181.448811 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -604.673608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.673608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.082638 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -179.635 Base-Backbone interact. energy: 0.218 local terms energy: -177.632342 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -545.017576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.017576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.628571 (E_RNA) where: Base-Base interactions energy: -365.027 where: short stacking energy: -145.042 Base-Backbone interact. energy: -1.044 local terms energy: -185.557855 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -731.140673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.140673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.393827 (E_RNA) where: Base-Base interactions energy: -500.325 where: short stacking energy: -233.620 Base-Backbone interact. energy: -0.351 local terms energy: -230.717792 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -65.337 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -719.353549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.353549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.715391 (E_RNA) where: Base-Base interactions energy: -488.712 where: short stacking energy: -236.214 Base-Backbone interact. energy: -1.368 local terms energy: -229.634804 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -65.881 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -697.976113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.976113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.282672 (E_RNA) where: Base-Base interactions energy: -478.758 where: short stacking energy: -217.949 Base-Backbone interact. energy: 0.532 local terms energy: -220.056312 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -60.447 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: 37 Temperature: 1.050000 Total energy: -687.033339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.033339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.821480 (E_RNA) where: Base-Base interactions energy: -471.473 where: short stacking energy: -220.700 Base-Backbone interact. energy: -0.240 local terms energy: -216.108762 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -69.188 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -662.704393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.704393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.923972 (E_RNA) where: Base-Base interactions energy: -454.327 where: short stacking energy: -204.543 Base-Backbone interact. energy: -0.221 local terms energy: -208.375342 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -59.847 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -634.932505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.932505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.704371 (E_RNA) where: Base-Base interactions energy: -439.768 where: short stacking energy: -195.599 Base-Backbone interact. energy: 0.125 local terms energy: -196.061389 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -57.535 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -627.945627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.945627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.682959 (E_RNA) where: Base-Base interactions energy: -442.550 where: short stacking energy: -187.640 Base-Backbone interact. energy: -0.260 local terms energy: -185.873321 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -605.024774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.024774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.988855 (E_RNA) where: Base-Base interactions energy: -413.333 where: short stacking energy: -180.214 Base-Backbone interact. energy: 1.916 local terms energy: -194.571457 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -598.656831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.656831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.674888 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -180.203 Base-Backbone interact. energy: 0.415 local terms energy: -180.377448 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -539.528777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.528777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.440945 (E_RNA) where: Base-Base interactions energy: -372.058 where: short stacking energy: -165.579 Base-Backbone interact. energy: 2.176 local terms energy: -175.559255 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 5.912 (S_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: 38 Temperature: 0.900000 Total energy: -734.047826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.047826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.746715 (E_RNA) where: Base-Base interactions energy: -508.076 where: short stacking energy: -240.735 Base-Backbone interact. energy: -1.468 local terms energy: -225.202332 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -62.177 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: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -695.449820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.449820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.954971 (E_RNA) where: Base-Base interactions energy: -467.101 where: short stacking energy: -214.638 Base-Backbone interact. energy: -0.432 local terms energy: -228.421892 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -66.179 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -708.576441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.576441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.508349 (E_RNA) where: Base-Base interactions energy: -491.564 where: short stacking energy: -221.538 Base-Backbone interact. energy: -0.097 local terms energy: -217.847507 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -66.451 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: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -684.124366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.124366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.530042 (E_RNA) where: Base-Base interactions energy: -464.416 where: short stacking energy: -207.258 Base-Backbone interact. energy: -1.692 local terms energy: -218.421527 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -679.696953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.696953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.031180 (E_RNA) where: Base-Base interactions energy: -468.441 where: short stacking energy: -206.208 Base-Backbone interact. energy: -0.303 local terms energy: -211.287122 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -55.238 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: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -634.503813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.503813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.769687 (E_RNA) where: Base-Base interactions energy: -432.717 where: short stacking energy: -198.464 Base-Backbone interact. energy: -0.760 local terms energy: -201.293419 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -48.535 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: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -632.623655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.623655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.343952 (E_RNA) where: Base-Base interactions energy: -438.077 where: short stacking energy: -195.718 Base-Backbone interact. energy: -0.407 local terms energy: -194.859842 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -57.958 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: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -597.497801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.497801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.330801 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -181.326 Base-Backbone interact. energy: -0.158 local terms energy: -192.108663 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -56.394 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -608.790260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.790260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.621931 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.282 local terms energy: -196.583677 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -59.955 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: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -530.528375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.528375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.748851 (E_RNA) where: Base-Base interactions energy: -377.691 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.607 local terms energy: -158.450942 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 6.220 (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: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -724.235000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.235000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.401850 (E_RNA) where: Base-Base interactions energy: -501.100 where: short stacking energy: -210.334 Base-Backbone interact. energy: -0.716 local terms energy: -222.586658 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -58.148 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -712.452215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.452215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.673045 (E_RNA) where: Base-Base interactions energy: -496.802 where: short stacking energy: -236.716 Base-Backbone interact. energy: -0.437 local terms energy: -215.434065 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -64.645 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -702.215289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.215289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.529989 (E_RNA) where: Base-Base interactions energy: -481.336 where: short stacking energy: -217.958 Base-Backbone interact. energy: 0.525 local terms energy: -221.718887 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -59.197 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -697.561336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.561336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.791272 (E_RNA) where: Base-Base interactions energy: -481.024 where: short stacking energy: -222.445 Base-Backbone interact. energy: -1.101 local terms energy: -215.667155 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -66.666 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: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -669.447477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.447477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.081044 (E_RNA) where: Base-Base interactions energy: -459.003 where: short stacking energy: -209.844 Base-Backbone interact. energy: -0.117 local terms energy: -210.961584 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -57.495 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -660.629612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.629612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.175741 (E_RNA) where: Base-Base interactions energy: -456.970 where: short stacking energy: -200.386 Base-Backbone interact. energy: -0.005 local terms energy: -204.200412 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -633.682536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.682536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.517347 (E_RNA) where: Base-Base interactions energy: -449.654 where: short stacking energy: -198.794 Base-Backbone interact. energy: 0.085 local terms energy: -186.948224 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -59.178 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -614.824212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.824212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.220337 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -199.271 Base-Backbone interact. energy: -0.293 local terms energy: -181.735484 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -620.577439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.577439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.478660 (E_RNA) where: Base-Base interactions energy: -420.444 where: short stacking energy: -200.843 Base-Backbone interact. energy: -0.128 local terms energy: -201.906789 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -54.899 Dist. restrs. and SS energy: 1.901 (S_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: 39 Temperature: 1.350000 Total energy: -524.184199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.184199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.871549 (E_RNA) where: Base-Base interactions energy: -362.842 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.373 local terms energy: -165.656957 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 4.687 (S_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: 40 Temperature: 0.900000 Total energy: -722.967274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.967274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.184465 (E_RNA) where: Base-Base interactions energy: -491.779 where: short stacking energy: -218.406 Base-Backbone interact. energy: -0.204 local terms energy: -231.200950 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -62.325 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -709.501202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.501202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.704318 (E_RNA) where: Base-Base interactions energy: -483.785 where: short stacking energy: -225.846 Base-Backbone interact. energy: -0.157 local terms energy: -225.762792 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -695.891830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.891830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.433498 (E_RNA) where: Base-Base interactions energy: -472.011 where: short stacking energy: -214.876 Base-Backbone interact. energy: -0.127 local terms energy: -224.295883 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -62.712 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: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -686.561883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.561883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.051926 (E_RNA) where: Base-Base interactions energy: -465.960 where: short stacking energy: -227.965 Base-Backbone interact. energy: -1.106 local terms energy: -219.986144 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -68.422 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: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -655.027285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.027285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.355627 (E_RNA) where: Base-Base interactions energy: -445.527 where: short stacking energy: -202.083 Base-Backbone interact. energy: -1.822 local terms energy: -209.006676 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -66.052 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: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -642.661885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.661885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.252713 (E_RNA) where: Base-Base interactions energy: -440.166 where: short stacking energy: -205.665 Base-Backbone interact. energy: -0.938 local terms energy: -202.148372 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -53.785 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -650.029224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.029224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.313938 (E_RNA) where: Base-Base interactions energy: -450.505 where: short stacking energy: -209.375 Base-Backbone interact. energy: -0.175 local terms energy: -200.634510 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -626.205933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.205933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.100508 (E_RNA) where: Base-Base interactions energy: -443.608 where: short stacking energy: -208.900 Base-Backbone interact. energy: 0.847 local terms energy: -184.339348 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -56.448 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: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -607.158985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.158985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.671880 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -202.122 Base-Backbone interact. energy: 5.318 local terms energy: -190.558854 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -567.115146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.115146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.862516 (E_RNA) where: Base-Base interactions energy: -408.502 where: short stacking energy: -182.856 Base-Backbone interact. energy: 3.454 local terms energy: -162.815276 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -727.608996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.608996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.034306 (E_RNA) where: Base-Base interactions energy: -496.317 where: short stacking energy: -217.500 Base-Backbone interact. energy: -0.562 local terms energy: -231.155568 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -68.085 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: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -695.345510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.345510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.847826 (E_RNA) where: Base-Base interactions energy: -470.668 where: short stacking energy: -216.493 Base-Backbone interact. energy: -0.005 local terms energy: -225.175096 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -60.285 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: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -724.202180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.202180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.719455 (E_RNA) where: Base-Base interactions energy: -496.299 where: short stacking energy: -235.660 Base-Backbone interact. energy: -0.611 local terms energy: -227.809063 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -68.377 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -702.726654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.726654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.067073 (E_RNA) where: Base-Base interactions energy: -491.773 where: short stacking energy: -227.419 Base-Backbone interact. energy: 0.373 local terms energy: -211.667617 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -64.980 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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -653.701327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.701327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.211072 (E_RNA) where: Base-Base interactions energy: -444.333 where: short stacking energy: -196.808 Base-Backbone interact. energy: -0.280 local terms energy: -210.598202 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -56.435 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: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -641.320995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.320995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.455581 (E_RNA) where: Base-Base interactions energy: -449.128 where: short stacking energy: -205.460 Base-Backbone interact. energy: 1.768 local terms energy: -194.095596 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -54.127 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: 41 Temperature: 1.200000 Total energy: -617.804908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.804908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.708651 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -197.474 Base-Backbone interact. energy: -0.680 local terms energy: -184.341379 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -52.241 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: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -602.501151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.501151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.891581 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -186.248 Base-Backbone interact. energy: -0.306 local terms energy: -170.341352 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -605.067880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.067880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.043405 (E_RNA) where: Base-Base interactions energy: -412.247 where: short stacking energy: -175.837 Base-Backbone interact. energy: -0.227 local terms energy: -193.568869 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -563.705479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.705479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.925284 (E_RNA) where: Base-Base interactions energy: -395.641 where: short stacking energy: -179.017 Base-Backbone interact. energy: -1.775 local terms energy: -168.509329 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 2.220 (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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -737.436761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.436761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.468081 (E_RNA) where: Base-Base interactions energy: -506.452 where: short stacking energy: -236.829 Base-Backbone interact. energy: 0.131 local terms energy: -231.146797 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -68.348 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: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -714.170136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.170136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.242919 (E_RNA) where: Base-Base interactions energy: -492.820 where: short stacking energy: -223.393 Base-Backbone interact. energy: 0.594 local terms energy: -222.017069 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -60.772 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -686.036188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.036188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.079830 (E_RNA) where: Base-Base interactions energy: -465.429 where: short stacking energy: -216.555 Base-Backbone interact. energy: 0.084 local terms energy: -221.734322 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -64.482 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -675.142778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.142778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.567240 (E_RNA) where: Base-Base interactions energy: -459.446 where: short stacking energy: -213.712 Base-Backbone interact. energy: -0.750 local terms energy: -215.370989 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -656.550617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.550617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.266214 (E_RNA) where: Base-Base interactions energy: -449.555 where: short stacking energy: -206.796 Base-Backbone interact. energy: -0.143 local terms energy: -207.568817 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -56.622 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: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -660.481943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.481943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.925115 (E_RNA) where: Base-Base interactions energy: -449.243 where: short stacking energy: -207.594 Base-Backbone interact. energy: 0.117 local terms energy: -211.799349 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -61.412 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: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -634.577955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.577955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.683052 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -196.750 Base-Backbone interact. energy: -0.023 local terms energy: -206.808532 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -622.895088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.895088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.318753 (E_RNA) where: Base-Base interactions energy: -432.507 where: short stacking energy: -194.991 Base-Backbone interact. energy: -0.060 local terms energy: -191.751442 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -599.912180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.912180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.995560 (E_RNA) where: Base-Base interactions energy: -404.807 where: short stacking energy: -171.830 Base-Backbone interact. energy: 1.074 local terms energy: -197.262173 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -598.497491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.497491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.197842 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -187.987 Base-Backbone interact. energy: 1.488 local terms energy: -177.868347 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -48.997 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: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -737.907994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.907994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.129370 (E_RNA) where: Base-Base interactions energy: -506.116 where: short stacking energy: -229.835 Base-Backbone interact. energy: -0.510 local terms energy: -231.503312 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -65.262 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -704.541206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.541206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.814229 (E_RNA) where: Base-Base interactions energy: -473.342 where: short stacking energy: -215.854 Base-Backbone interact. energy: -0.183 local terms energy: -231.289771 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -63.548 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: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -691.898526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.898526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.226614 (E_RNA) where: Base-Base interactions energy: -468.141 where: short stacking energy: -207.109 Base-Backbone interact. energy: -0.294 local terms energy: -223.791794 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -62.001 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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -691.881098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.881098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.138705 (E_RNA) where: Base-Base interactions energy: -490.260 where: short stacking energy: -224.875 Base-Backbone interact. energy: -0.038 local terms energy: -201.841234 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -667.954130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.954130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.395453 (E_RNA) where: Base-Base interactions energy: -463.408 where: short stacking energy: -212.635 Base-Backbone interact. energy: -0.001 local terms energy: -204.986862 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -56.882 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -674.621111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.621111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.081717 (E_RNA) where: Base-Base interactions energy: -469.777 where: short stacking energy: -224.389 Base-Backbone interact. energy: 0.893 local terms energy: -206.198315 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -63.780 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: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -626.979708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.979708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.827870 (E_RNA) where: Base-Base interactions energy: -441.738 where: short stacking energy: -205.197 Base-Backbone interact. energy: -0.168 local terms energy: -185.922107 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -606.501291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.501291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.000111 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -193.872 Base-Backbone interact. energy: -0.697 local terms energy: -168.169611 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -56.443 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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -595.038938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.038938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.713047 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -179.505 Base-Backbone interact. energy: 4.427 local terms energy: -184.692389 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -50.703 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: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -561.889703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.889703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.125378 (E_RNA) where: Base-Base interactions energy: -387.641 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.433 local terms energy: -175.051783 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -738.077649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.077649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.395329 (E_RNA) where: Base-Base interactions energy: -499.765 where: short stacking energy: -234.193 Base-Backbone interact. energy: -3.194 local terms energy: -235.436932 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -68.457 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: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -716.070244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.070244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.333892 (E_RNA) where: Base-Base interactions energy: -482.079 where: short stacking energy: -229.180 Base-Backbone interact. energy: -0.254 local terms energy: -234.001142 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -70.289 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -714.611993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.611993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.961312 (E_RNA) where: Base-Base interactions energy: -490.047 where: short stacking energy: -237.646 Base-Backbone interact. energy: -0.116 local terms energy: -224.798361 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -676.749783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.749783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.092142 (E_RNA) where: Base-Base interactions energy: -468.183 where: short stacking energy: -219.356 Base-Backbone interact. energy: -1.222 local terms energy: -207.687376 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -61.289 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -665.513132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.513132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.472937 (E_RNA) where: Base-Base interactions energy: -457.677 where: short stacking energy: -209.143 Base-Backbone interact. energy: -0.881 local terms energy: -207.914472 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -62.638 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: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -656.696754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.696754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.901637 (E_RNA) where: Base-Base interactions energy: -448.868 where: short stacking energy: -210.272 Base-Backbone interact. energy: -1.350 local terms energy: -206.684378 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -55.898 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -629.784540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.784540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.971304 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -192.040 Base-Backbone interact. energy: -0.933 local terms energy: -191.005791 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -613.295532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.295532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.585173 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -189.456 Base-Backbone interact. energy: 0.440 local terms energy: -187.003000 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -53.971 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: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -578.349064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.349064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.504512 (E_RNA) where: Base-Base interactions energy: -394.082 where: short stacking energy: -173.758 Base-Backbone interact. energy: -1.153 local terms energy: -184.269384 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -580.254091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.254091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.327520 (E_RNA) where: Base-Base interactions energy: -405.276 where: short stacking energy: -184.564 Base-Backbone interact. energy: -0.329 local terms energy: -175.722377 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -727.446931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.446931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.651060 (E_RNA) where: Base-Base interactions energy: -496.938 where: short stacking energy: -246.960 Base-Backbone interact. energy: -1.166 local terms energy: -229.547814 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -68.124 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: 45 Temperature: 0.950000 Total energy: -714.933150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.933150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.428690 (E_RNA) where: Base-Base interactions energy: -488.314 where: short stacking energy: -218.167 Base-Backbone interact. energy: -1.431 local terms energy: -225.684032 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -60.734 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: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -695.791924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.791924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.289158 (E_RNA) where: Base-Base interactions energy: -471.818 where: short stacking energy: -218.692 Base-Backbone interact. energy: -0.207 local terms energy: -224.263994 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -62.078 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: 45 Temperature: 1.050000 Total energy: -695.488656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.488656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.045132 (E_RNA) where: Base-Base interactions energy: -476.864 where: short stacking energy: -232.336 Base-Backbone interact. energy: -0.022 local terms energy: -219.158382 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -61.941 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -667.113426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.113426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.424657 (E_RNA) where: Base-Base interactions energy: -451.307 where: short stacking energy: -197.395 Base-Backbone interact. energy: 2.426 local terms energy: -218.543028 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -59.576 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: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -652.614216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.614216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.995552 (E_RNA) where: Base-Base interactions energy: -456.888 where: short stacking energy: -206.761 Base-Backbone interact. energy: -0.303 local terms energy: -195.804487 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -636.038510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.038510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.400925 (E_RNA) where: Base-Base interactions energy: -447.567 where: short stacking energy: -207.813 Base-Backbone interact. energy: -1.000 local terms energy: -187.833577 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -60.529 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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -579.871895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.871895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.151580 (E_RNA) where: Base-Base interactions energy: -396.957 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.249 local terms energy: -183.945600 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -576.813579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.813579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.543438 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -165.894 Base-Backbone interact. energy: 2.265 local terms energy: -173.777531 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -47.209 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -589.214902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.214902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.669012 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.561 local terms energy: -186.662449 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -734.215910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.215910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.396165 (E_RNA) where: Base-Base interactions energy: -502.321 where: short stacking energy: -234.801 Base-Backbone interact. energy: -0.263 local terms energy: -231.812353 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -70.137 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: 46 Temperature: 0.950000 Total energy: -715.245968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.245968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.907671 (E_RNA) where: Base-Base interactions energy: -486.659 where: short stacking energy: -218.360 Base-Backbone interact. energy: -0.309 local terms energy: -228.939758 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -689.957875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.957875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.177828 (E_RNA) where: Base-Base interactions energy: -483.089 where: short stacking energy: -218.045 Base-Backbone interact. energy: -0.743 local terms energy: -206.345771 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -58.748 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -692.630588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.630588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.984380 (E_RNA) where: Base-Base interactions energy: -474.959 where: short stacking energy: -223.366 Base-Backbone interact. energy: 1.193 local terms energy: -219.218372 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -62.073 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: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -652.312363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.312363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.657716 (E_RNA) where: Base-Base interactions energy: -452.656 where: short stacking energy: -201.213 Base-Backbone interact. energy: 0.992 local terms energy: -200.994583 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -57.923 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -649.866530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.866530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.303966 (E_RNA) where: Base-Base interactions energy: -442.417 where: short stacking energy: -189.389 Base-Backbone interact. energy: -1.544 local terms energy: -206.342823 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -57.366 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -639.855293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.855293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.267053 (E_RNA) where: Base-Base interactions energy: -448.058 where: short stacking energy: -210.856 Base-Backbone interact. energy: -0.986 local terms energy: -191.223958 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -59.396 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -601.731015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.731015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.482932 (E_RNA) where: Base-Base interactions energy: -410.135 where: short stacking energy: -171.006 Base-Backbone interact. energy: -1.172 local terms energy: -191.175577 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -47.447 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -559.840606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.840606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.446303 (E_RNA) where: Base-Base interactions energy: -382.438 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.046 local terms energy: -178.962167 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -555.289535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.289535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.232473 (E_RNA) where: Base-Base interactions energy: -389.400 where: short stacking energy: -167.332 Base-Backbone interact. energy: 0.914 local terms energy: -167.746916 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -727.117876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.117876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.678206 (E_RNA) where: Base-Base interactions energy: -489.541 where: short stacking energy: -232.380 Base-Backbone interact. energy: -0.280 local terms energy: -237.856449 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -63.960 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: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -716.925815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.925815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.271510 (E_RNA) where: Base-Base interactions energy: -495.942 where: short stacking energy: -227.648 Base-Backbone interact. energy: -0.974 local terms energy: -220.355076 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -64.796 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -701.500001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.500001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.950006 (E_RNA) where: Base-Base interactions energy: -482.637 where: short stacking energy: -220.369 Base-Backbone interact. energy: -0.474 local terms energy: -218.839541 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -64.197 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: 47 Temperature: 1.050000 Total energy: -683.177987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.177987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.505075 (E_RNA) where: Base-Base interactions energy: -473.796 where: short stacking energy: -224.291 Base-Backbone interact. energy: -0.001 local terms energy: -209.707963 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -61.459 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -656.226343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.226343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.294737 (E_RNA) where: Base-Base interactions energy: -452.671 where: short stacking energy: -206.103 Base-Backbone interact. energy: -0.150 local terms energy: -203.473571 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -58.998 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -667.175250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.175250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.735823 (E_RNA) where: Base-Base interactions energy: -471.260 where: short stacking energy: -210.886 Base-Backbone interact. energy: -0.262 local terms energy: -196.213938 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -632.147437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.147437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.796595 (E_RNA) where: Base-Base interactions energy: -434.761 where: short stacking energy: -190.130 Base-Backbone interact. energy: 0.748 local terms energy: -198.783560 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -61.612 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -606.326821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.326821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.719211 (E_RNA) where: Base-Base interactions energy: -424.904 where: short stacking energy: -193.894 Base-Backbone interact. energy: -0.018 local terms energy: -181.796620 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -562.193512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.193512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.793071 (E_RNA) where: Base-Base interactions energy: -381.593 where: short stacking energy: -154.051 Base-Backbone interact. energy: 0.173 local terms energy: -181.372576 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -49.595 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: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -553.706121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.706121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.974394 (E_RNA) where: Base-Base interactions energy: -365.991 where: short stacking energy: -140.048 Base-Backbone interact. energy: -1.527 local terms energy: -186.456555 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -738.171041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.171041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.303704 (E_RNA) where: Base-Base interactions energy: -508.899 where: short stacking energy: -218.867 Base-Backbone interact. energy: -0.809 local terms energy: -228.596079 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -705.439271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.439271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.727959 (E_RNA) where: Base-Base interactions energy: -490.017 where: short stacking energy: -220.941 Base-Backbone interact. energy: -0.385 local terms energy: -215.326479 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -59.761 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: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -690.647844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.647844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.407819 (E_RNA) where: Base-Base interactions energy: -471.904 where: short stacking energy: -208.541 Base-Backbone interact. energy: -0.477 local terms energy: -219.026350 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -59.108 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: 48 Temperature: 1.050000 Total energy: -685.152172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.152172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.897460 (E_RNA) where: Base-Base interactions energy: -472.309 where: short stacking energy: -225.723 Base-Backbone interact. energy: 0.143 local terms energy: -213.731353 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -67.163 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -660.362446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.362446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.636835 (E_RNA) where: Base-Base interactions energy: -459.581 where: short stacking energy: -208.985 Base-Backbone interact. energy: -0.229 local terms energy: -200.827380 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -63.350 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: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -650.696252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.696252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.928336 (E_RNA) where: Base-Base interactions energy: -452.377 where: short stacking energy: -197.846 Base-Backbone interact. energy: -0.380 local terms energy: -198.171291 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -54.761 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: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -626.527764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.527764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.005031 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -193.437 Base-Backbone interact. energy: -0.678 local terms energy: -195.846650 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -603.940563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.940563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.605976 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -188.942 Base-Backbone interact. energy: -0.105 local terms energy: -172.408404 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -52.653 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: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -577.574232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.574232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837748 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -179.160 Base-Backbone interact. energy: -0.276 local terms energy: -172.682724 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -46.381 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: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -551.317538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.317538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.011888 (E_RNA) where: Base-Base interactions energy: -389.304 where: short stacking energy: -164.572 Base-Backbone interact. energy: -1.424 local terms energy: -161.283513 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -740.049382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.049382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.298805 (E_RNA) where: Base-Base interactions energy: -504.654 where: short stacking energy: -229.502 Base-Backbone interact. energy: -0.382 local terms energy: -235.262144 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -63.120 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -701.099730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.099730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.928207 (E_RNA) where: Base-Base interactions energy: -475.529 where: short stacking energy: -217.352 Base-Backbone interact. energy: -0.678 local terms energy: -225.721863 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -61.695 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -689.052884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.052884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.629137 (E_RNA) where: Base-Base interactions energy: -475.948 where: short stacking energy: -220.818 Base-Backbone interact. energy: -1.808 local terms energy: -211.873105 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -61.670 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -683.522242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.522242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.670157 (E_RNA) where: Base-Base interactions energy: -474.441 where: short stacking energy: -217.813 Base-Backbone interact. energy: -0.916 local terms energy: -208.313514 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -60.695 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: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -667.071309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.071309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.379083 (E_RNA) where: Base-Base interactions energy: -466.985 where: short stacking energy: -206.892 Base-Backbone interact. energy: -0.100 local terms energy: -200.293691 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -61.276 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: 49 Temperature: 1.150000 Total energy: -654.373232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.373232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.701063 (E_RNA) where: Base-Base interactions energy: -455.003 where: short stacking energy: -200.267 Base-Backbone interact. energy: -0.881 local terms energy: -198.817285 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -58.846 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -617.265414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.265414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.972727 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -192.237 Base-Backbone interact. energy: -0.706 local terms energy: -195.839608 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -55.276 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -615.666327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.666327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.607276 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -183.486 Base-Backbone interact. energy: -0.903 local terms energy: -190.907964 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -49.080 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: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -587.954588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.954588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.261321 (E_RNA) where: Base-Base interactions energy: -403.199 where: short stacking energy: -184.759 Base-Backbone interact. energy: -0.473 local terms energy: -185.589229 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -535.265233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.265233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.406271 (E_RNA) where: Base-Base interactions energy: -372.316 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.888 local terms energy: -167.201372 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 5.141 (S_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: 50 Temperature: 0.900000 Total energy: -709.993216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.993216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.526633 (E_RNA) where: Base-Base interactions energy: -495.153 where: short stacking energy: -223.114 Base-Backbone interact. energy: -0.975 local terms energy: -214.398642 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -717.114595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.114595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.302773 (E_RNA) where: Base-Base interactions energy: -512.972 where: short stacking energy: -212.753 Base-Backbone interact. energy: -0.833 local terms energy: -203.497944 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -58.628 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: 50 Temperature: 1.000000 Total energy: -691.592311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.592311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.687222 (E_RNA) where: Base-Base interactions energy: -480.663 where: short stacking energy: -224.576 Base-Backbone interact. energy: -1.232 local terms energy: -209.792830 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -65.236 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: 50 Temperature: 1.050000 Total energy: -677.860793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.860793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.176939 (E_RNA) where: Base-Base interactions energy: -467.533 where: short stacking energy: -219.187 Base-Backbone interact. energy: -0.224 local terms energy: -210.420354 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -62.369 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: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -676.210790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.210790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.591904 (E_RNA) where: Base-Base interactions energy: -465.041 where: short stacking energy: -215.766 Base-Backbone interact. energy: -1.593 local terms energy: -209.958077 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -666.166690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.166690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.325914 (E_RNA) where: Base-Base interactions energy: -458.090 where: short stacking energy: -211.006 Base-Backbone interact. energy: -0.935 local terms energy: -207.300449 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -624.391533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.391533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.576194 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -199.813 Base-Backbone interact. energy: -0.427 local terms energy: -184.256057 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -55.690 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: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -603.373047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.373047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.954645 (E_RNA) where: Base-Base interactions energy: -437.763 where: short stacking energy: -189.633 Base-Backbone interact. energy: 1.100 local terms energy: -167.291719 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -55.042 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: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -575.813933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.813933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.358412 (E_RNA) where: Base-Base interactions energy: -391.333 where: short stacking energy: -176.774 Base-Backbone interact. energy: -0.220 local terms energy: -184.806205 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.326 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: 50 Temperature: 1.350000 Total energy: -597.530024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.530024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.541486 (E_RNA) where: Base-Base interactions energy: -418.691 where: short stacking energy: -183.811 Base-Backbone interact. energy: -0.948 local terms energy: -178.902716 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -47.659 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: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -745.025111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.025111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.345182 (E_RNA) where: Base-Base interactions energy: -500.601 where: short stacking energy: -234.761 Base-Backbone interact. energy: -1.344 local terms energy: -243.400241 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -68.544 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: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -718.225624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.225624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.446648 (E_RNA) where: Base-Base interactions energy: -503.459 where: short stacking energy: -219.959 Base-Backbone interact. energy: -0.139 local terms energy: -214.848195 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -64.815 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -693.527408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.527408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.984909 (E_RNA) where: Base-Base interactions energy: -474.289 where: short stacking energy: -222.321 Base-Backbone interact. energy: -0.102 local terms energy: -219.593809 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -59.615 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: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -666.598384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.598384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.523677 (E_RNA) where: Base-Base interactions energy: -458.053 where: short stacking energy: -206.467 Base-Backbone interact. energy: -2.007 local terms energy: -209.463226 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -61.569 Dist. restrs. and SS energy: 2.925 (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: 51 Temperature: 1.100000 Total energy: -652.948862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.948862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.027762 (E_RNA) where: Base-Base interactions energy: -448.156 where: short stacking energy: -202.493 Base-Backbone interact. energy: -0.810 local terms energy: -204.061030 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -54.352 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: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -664.014929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.014929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.228244 (E_RNA) where: Base-Base interactions energy: -451.649 where: short stacking energy: -219.788 Base-Backbone interact. energy: -1.028 local terms energy: -211.551082 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -65.255 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -632.396896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.396896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.459587 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -189.286 Base-Backbone interact. energy: -0.411 local terms energy: -198.437915 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -53.909 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: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -632.535541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.535541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.654662 (E_RNA) where: Base-Base interactions energy: -445.184 where: short stacking energy: -196.488 Base-Backbone interact. energy: -1.331 local terms energy: -187.139067 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -573.672751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.672751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.246301 (E_RNA) where: Base-Base interactions energy: -400.012 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.567 local terms energy: -173.667445 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -570.045025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.045025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.414397 (E_RNA) where: Base-Base interactions energy: -391.673 where: short stacking energy: -173.884 Base-Backbone interact. energy: -0.621 local terms energy: -179.120433 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -730.793860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.793860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.181239 (E_RNA) where: Base-Base interactions energy: -502.733 where: short stacking energy: -236.922 Base-Backbone interact. energy: -0.053 local terms energy: -228.395017 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -65.699 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: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -703.387501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.387501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.785673 (E_RNA) where: Base-Base interactions energy: -484.259 where: short stacking energy: -227.569 Base-Backbone interact. energy: -1.504 local terms energy: -218.023017 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -58.644 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: 52 Temperature: 1.000000 Total energy: -678.955693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.955693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.965755 (E_RNA) where: Base-Base interactions energy: -457.495 where: short stacking energy: -211.492 Base-Backbone interact. energy: -0.621 local terms energy: -221.850034 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -63.700 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -678.657612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.657612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.839514 (E_RNA) where: Base-Base interactions energy: -462.958 where: short stacking energy: -209.654 Base-Backbone interact. energy: -0.876 local terms energy: -215.005493 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -62.223 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: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -675.442527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.442527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.867241 (E_RNA) where: Base-Base interactions energy: -453.817 where: short stacking energy: -215.872 Base-Backbone interact. energy: -0.055 local terms energy: -221.996085 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -65.203 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -663.047960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.047960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.960213 (E_RNA) where: Base-Base interactions energy: -460.572 where: short stacking energy: -212.834 Base-Backbone interact. energy: -0.711 local terms energy: -202.677096 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -60.786 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -630.197085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.197085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.312989 (E_RNA) where: Base-Base interactions energy: -429.970 where: short stacking energy: -192.257 Base-Backbone interact. energy: 5.694 local terms energy: -207.037448 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -633.928135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.928135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.803279 (E_RNA) where: Base-Base interactions energy: -456.381 where: short stacking energy: -196.597 Base-Backbone interact. energy: -0.368 local terms energy: -178.054964 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -53.252 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: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -583.904160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.904160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.054699 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -186.208 Base-Backbone interact. energy: -0.674 local terms energy: -177.559712 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -53.114 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: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -607.777170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.777170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.402425 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -190.546 Base-Backbone interact. energy: -0.100 local terms energy: -183.498282 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -716.821585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.821585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.175351 (E_RNA) where: Base-Base interactions energy: -490.209 where: short stacking energy: -228.030 Base-Backbone interact. energy: -0.581 local terms energy: -226.385595 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -66.292 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -716.790429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.790429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.881809 (E_RNA) where: Base-Base interactions energy: -496.690 where: short stacking energy: -230.009 Base-Backbone interact. energy: 0.445 local terms energy: -220.636764 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -60.409 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: 53 Temperature: 1.000000 Total energy: -693.199729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.199729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.404619 (E_RNA) where: Base-Base interactions energy: -471.069 where: short stacking energy: -227.046 Base-Backbone interact. energy: -0.416 local terms energy: -221.919997 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -60.678 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -678.737180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.737180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.062346 (E_RNA) where: Base-Base interactions energy: -473.515 where: short stacking energy: -216.223 Base-Backbone interact. energy: 0.361 local terms energy: -205.907888 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -54.216 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: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -673.404490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.404490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.766327 (E_RNA) where: Base-Base interactions energy: -458.194 where: short stacking energy: -204.103 Base-Backbone interact. energy: -0.421 local terms energy: -215.151460 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -63.392 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: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -638.598038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.598038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.749464 (E_RNA) where: Base-Base interactions energy: -440.183 where: short stacking energy: -186.271 Base-Backbone interact. energy: 0.947 local terms energy: -199.513331 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -637.225958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.225958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.861810 (E_RNA) where: Base-Base interactions energy: -454.324 where: short stacking energy: -210.184 Base-Backbone interact. energy: 2.804 local terms energy: -186.342075 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -58.785 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -624.689726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.689726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.184938 (E_RNA) where: Base-Base interactions energy: -431.823 where: short stacking energy: -199.675 Base-Backbone interact. energy: -0.795 local terms energy: -192.567160 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -58.584 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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -600.854447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.854447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.874018 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -196.684 Base-Backbone interact. energy: 2.703 local terms energy: -167.661705 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -55.762 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: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -571.973596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636148 (E_RNA) where: Base-Base interactions energy: -388.284 where: short stacking energy: -174.074 Base-Backbone interact. energy: 0.273 local terms energy: -184.625127 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -721.772460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.772460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.134695 (E_RNA) where: Base-Base interactions energy: -490.478 where: short stacking energy: -238.605 Base-Backbone interact. energy: -0.585 local terms energy: -231.071613 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -64.302 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -713.972177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.972177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.279746 (E_RNA) where: Base-Base interactions energy: -479.954 where: short stacking energy: -220.620 Base-Backbone interact. energy: -0.398 local terms energy: -233.927814 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -62.236 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -690.541101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.541101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.184420 (E_RNA) where: Base-Base interactions energy: -475.746 where: short stacking energy: -217.709 Base-Backbone interact. energy: -0.087 local terms energy: -215.351009 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -61.523 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -670.282250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.282250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.662468 (E_RNA) where: Base-Base interactions energy: -457.250 where: short stacking energy: -205.454 Base-Backbone interact. energy: -1.526 local terms energy: -211.886267 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -62.024 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -671.028293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.028293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.215981 (E_RNA) where: Base-Base interactions energy: -458.981 where: short stacking energy: -214.750 Base-Backbone interact. energy: -0.986 local terms energy: -212.248973 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -55.236 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: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -655.986194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.986194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.115895 (E_RNA) where: Base-Base interactions energy: -447.373 where: short stacking energy: -202.868 Base-Backbone interact. energy: 2.343 local terms energy: -211.086355 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -57.020 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: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -647.672448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.672448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.311487 (E_RNA) where: Base-Base interactions energy: -442.078 where: short stacking energy: -202.259 Base-Backbone interact. energy: -0.484 local terms energy: -205.748706 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -54.159 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: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -593.164229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.164229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.983694 (E_RNA) where: Base-Base interactions energy: -408.458 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.059 local terms energy: -185.466773 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -44.895 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: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -601.439521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.439521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148082 (E_RNA) where: Base-Base interactions energy: -418.965 where: short stacking energy: -194.029 Base-Backbone interact. energy: -0.340 local terms energy: -184.843175 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -54.214 Dist. restrs. and SS energy: 2.709 (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: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -557.772769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.772769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.117767 (E_RNA) where: Base-Base interactions energy: -384.914 where: short stacking energy: -155.100 Base-Backbone interact. energy: 0.356 local terms energy: -178.559789 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 5.345 (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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -736.839301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.839301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.274045 (E_RNA) where: Base-Base interactions energy: -512.214 where: short stacking energy: -249.983 Base-Backbone interact. energy: -0.070 local terms energy: -224.989816 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -69.556 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -731.084410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.084410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.738356 (E_RNA) where: Base-Base interactions energy: -498.522 where: short stacking energy: -238.999 Base-Backbone interact. energy: -0.818 local terms energy: -232.398128 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -696.196868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.196868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.344413 (E_RNA) where: Base-Base interactions energy: -480.866 where: short stacking energy: -222.198 Base-Backbone interact. energy: -0.029 local terms energy: -215.449792 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -60.494 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: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -686.478514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.478514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.589157 (E_RNA) where: Base-Base interactions energy: -467.360 where: short stacking energy: -224.815 Base-Backbone interact. energy: -0.066 local terms energy: -219.163246 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -63.627 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -653.991969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.991969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.823890 (E_RNA) where: Base-Base interactions energy: -453.751 where: short stacking energy: -210.506 Base-Backbone interact. energy: 0.724 local terms energy: -201.797805 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -56.150 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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -649.520938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.520938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.903833 (E_RNA) where: Base-Base interactions energy: -447.454 where: short stacking energy: -203.713 Base-Backbone interact. energy: -0.772 local terms energy: -201.678159 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -59.760 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: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -632.053891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.053891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.372974 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -202.491 Base-Backbone interact. energy: 0.380 local terms energy: -197.541242 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -57.688 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: 55 Temperature: 1.250000 Total energy: -596.592987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.592987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.731952 (E_RNA) where: Base-Base interactions energy: -398.728 where: short stacking energy: -186.732 Base-Backbone interact. energy: -0.225 local terms energy: -199.779111 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -59.931 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -593.267830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.267830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.695525 (E_RNA) where: Base-Base interactions energy: -397.661 where: short stacking energy: -174.450 Base-Backbone interact. energy: -1.356 local terms energy: -194.678886 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -595.134931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.134931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.922338 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -195.672 Base-Backbone interact. energy: 0.204 local terms energy: -182.220963 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -731.429876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.429876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.835865 (E_RNA) where: Base-Base interactions energy: -487.900 where: short stacking energy: -227.949 Base-Backbone interact. energy: -0.274 local terms energy: -243.661093 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -70.275 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: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -709.202196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.202196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.740727 (E_RNA) where: Base-Base interactions energy: -479.769 where: short stacking energy: -223.940 Base-Backbone interact. energy: -0.843 local terms energy: -229.129017 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -67.373 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -715.077357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.077357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.753146 (E_RNA) where: Base-Base interactions energy: -492.889 where: short stacking energy: -226.861 Base-Backbone interact. energy: -0.074 local terms energy: -222.790241 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -63.572 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: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -670.340657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.340657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.606680 (E_RNA) where: Base-Base interactions energy: -459.923 where: short stacking energy: -222.174 Base-Backbone interact. energy: -0.454 local terms energy: -210.229846 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -61.105 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: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -660.812239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.812239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.519610 (E_RNA) where: Base-Base interactions energy: -449.747 where: short stacking energy: -208.923 Base-Backbone interact. energy: -0.123 local terms energy: -211.649364 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -62.433 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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -642.029380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.029380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.336984 (E_RNA) where: Base-Base interactions energy: -437.955 where: short stacking energy: -198.144 Base-Backbone interact. energy: -0.516 local terms energy: -203.866689 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -55.372 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: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -645.988836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.988836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.791227 (E_RNA) where: Base-Base interactions energy: -446.366 where: short stacking energy: -202.869 Base-Backbone interact. energy: -0.370 local terms energy: -200.055395 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -63.725 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -588.186161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.186161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.372804 (E_RNA) where: Base-Base interactions energy: -404.303 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.601 local terms energy: -184.468783 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -611.609021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.609021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.660406 (E_RNA) where: Base-Base interactions energy: -418.743 where: short stacking energy: -184.557 Base-Backbone interact. energy: 2.049 local terms energy: -195.967104 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -58.705 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -590.452010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.452010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.865022 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -175.071 Base-Backbone interact. energy: -0.080 local terms energy: -171.085126 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -44.686 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: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -740.075907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.075907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.659747 (E_RNA) where: Base-Base interactions energy: -507.782 where: short stacking energy: -231.838 Base-Backbone interact. energy: -1.285 local terms energy: -231.592352 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -712.766313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.766313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.262182 (E_RNA) where: Base-Base interactions energy: -488.702 where: short stacking energy: -220.949 Base-Backbone interact. energy: -0.188 local terms energy: -224.371950 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -61.268 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -701.068605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.068605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.731354 (E_RNA) where: Base-Base interactions energy: -483.022 where: short stacking energy: -217.179 Base-Backbone interact. energy: -0.250 local terms energy: -218.459599 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -668.428210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.428210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.492251 (E_RNA) where: Base-Base interactions energy: -476.814 where: short stacking energy: -212.495 Base-Backbone interact. energy: -0.041 local terms energy: -192.638038 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -670.621432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.621432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.873445 (E_RNA) where: Base-Base interactions energy: -464.071 where: short stacking energy: -211.838 Base-Backbone interact. energy: -0.432 local terms energy: -206.369918 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -61.980 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -649.525679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.525679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.136916 (E_RNA) where: Base-Base interactions energy: -453.353 where: short stacking energy: -206.984 Base-Backbone interact. energy: -0.670 local terms energy: -196.113676 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -59.961 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -618.686390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.686390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.945426 (E_RNA) where: Base-Base interactions energy: -443.439 where: short stacking energy: -194.848 Base-Backbone interact. energy: -0.882 local terms energy: -174.623592 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -604.879446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.879446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.580920 (E_RNA) where: Base-Base interactions energy: -412.666 where: short stacking energy: -180.033 Base-Backbone interact. energy: 0.429 local terms energy: -193.343157 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -587.314727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.314727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.608031 (E_RNA) where: Base-Base interactions energy: -402.518 where: short stacking energy: -176.733 Base-Backbone interact. energy: -0.254 local terms energy: -185.836057 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -572.261088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.261088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.399270 (E_RNA) where: Base-Base interactions energy: -391.861 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.565 local terms energy: -180.973266 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -52.083 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: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -718.617748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.617748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.852739 (E_RNA) where: Base-Base interactions energy: -502.317 where: short stacking energy: -237.052 Base-Backbone interact. energy: 0.041 local terms energy: -216.576994 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -62.290 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -705.580831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.580831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.803372 (E_RNA) where: Base-Base interactions energy: -477.593 where: short stacking energy: -208.669 Base-Backbone interact. energy: 0.120 local terms energy: -228.330369 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -56.295 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: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -695.405773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.405773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.556691 (E_RNA) where: Base-Base interactions energy: -470.942 where: short stacking energy: -210.994 Base-Backbone interact. energy: -1.191 local terms energy: -223.423248 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -66.964 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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -670.908666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.908666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.364448 (E_RNA) where: Base-Base interactions energy: -449.158 where: short stacking energy: -200.146 Base-Backbone interact. energy: -0.802 local terms energy: -221.404585 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -64.773 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: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -655.080504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.080504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.351977 (E_RNA) where: Base-Base interactions energy: -465.742 where: short stacking energy: -212.974 Base-Backbone interact. energy: 0.454 local terms energy: -190.064406 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -60.060 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -645.587651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.587651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.880691 (E_RNA) where: Base-Base interactions energy: -460.008 where: short stacking energy: -215.697 Base-Backbone interact. energy: -0.373 local terms energy: -185.500196 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -56.201 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: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -637.680606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.680606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.770368 (E_RNA) where: Base-Base interactions energy: -447.866 where: short stacking energy: -200.654 Base-Backbone interact. energy: -1.498 local terms energy: -188.406480 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -55.057 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: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -623.468704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.468704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.688675 (E_RNA) where: Base-Base interactions energy: -440.820 where: short stacking energy: -184.236 Base-Backbone interact. energy: -0.341 local terms energy: -183.527553 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -52.580 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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -579.791935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.791935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.773218 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.259 local terms energy: -179.361750 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -563.151938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.151938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212985 (E_RNA) where: Base-Base interactions energy: -390.035 where: short stacking energy: -157.319 Base-Backbone interact. energy: -1.394 local terms energy: -172.784794 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -705.856856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.856856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.412752 (E_RNA) where: Base-Base interactions energy: -480.948 where: short stacking energy: -211.621 Base-Backbone interact. energy: -0.745 local terms energy: -224.719567 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -60.293 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -722.899147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.899147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.232397 (E_RNA) where: Base-Base interactions energy: -491.150 where: short stacking energy: -236.590 Base-Backbone interact. energy: -0.512 local terms energy: -231.570392 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -64.168 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: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -684.410387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.410387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.849397 (E_RNA) where: Base-Base interactions energy: -475.593 where: short stacking energy: -212.189 Base-Backbone interact. energy: -0.244 local terms energy: -209.012294 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -56.458 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -671.810129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.810129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.201919 (E_RNA) where: Base-Base interactions energy: -461.819 where: short stacking energy: -217.247 Base-Backbone interact. energy: 0.847 local terms energy: -211.229606 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -61.032 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -656.551568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.551568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.310726 (E_RNA) where: Base-Base interactions energy: -451.853 where: short stacking energy: -209.901 Base-Backbone interact. energy: -0.566 local terms energy: -204.891578 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -59.165 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: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -640.073259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.073259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.505141 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -195.651 Base-Backbone interact. energy: -0.799 local terms energy: -197.566009 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -57.759 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -612.517965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.517965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.025665 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -195.746 Base-Backbone interact. energy: 0.820 local terms energy: -184.934936 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -53.153 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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -621.193666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.193666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.006977 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -203.754 Base-Backbone interact. energy: -0.391 local terms energy: -181.494155 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -606.802051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.802051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.128389 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -195.398 Base-Backbone interact. energy: -0.018 local terms energy: -170.756380 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -49.487 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: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -568.365011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.365011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.073247 (E_RNA) where: Base-Base interactions energy: -382.787 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.371 local terms energy: -186.914969 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -49.831 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: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -732.622111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.622111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.895543 (E_RNA) where: Base-Base interactions energy: -499.241 where: short stacking energy: -231.111 Base-Backbone interact. energy: -0.330 local terms energy: -233.324483 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -68.741 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -718.627494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.627494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.806224 (E_RNA) where: Base-Base interactions energy: -491.794 where: short stacking energy: -224.794 Base-Backbone interact. energy: -0.033 local terms energy: -226.979463 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -693.975307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.975307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.317303 (E_RNA) where: Base-Base interactions energy: -488.045 where: short stacking energy: -215.135 Base-Backbone interact. energy: -0.979 local terms energy: -205.293765 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -59.134 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: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -673.174963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.174963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.482378 (E_RNA) where: Base-Base interactions energy: -474.034 where: short stacking energy: -209.189 Base-Backbone interact. energy: -0.570 local terms energy: -198.878071 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -54.642 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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -663.105782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.105782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.549763 (E_RNA) where: Base-Base interactions energy: -449.432 where: short stacking energy: -206.276 Base-Backbone interact. energy: -0.178 local terms energy: -213.939811 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -62.776 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -645.724151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.724151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.117048 (E_RNA) where: Base-Base interactions energy: -457.208 where: short stacking energy: -198.773 Base-Backbone interact. energy: -0.452 local terms energy: -188.457809 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -49.803 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: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -648.257892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.257892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.884691 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -200.353 Base-Backbone interact. energy: 0.453 local terms energy: -210.860199 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -54.317 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -619.945895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.945895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.773296 (E_RNA) where: Base-Base interactions energy: -430.615 where: short stacking energy: -185.572 Base-Backbone interact. energy: 1.110 local terms energy: -191.268384 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -53.442 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -606.150743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.150743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.339067 (E_RNA) where: Base-Base interactions energy: -409.534 where: short stacking energy: -188.105 Base-Backbone interact. energy: -0.337 local terms energy: -197.468908 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -59.088 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -599.278130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.278130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.789715 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -183.598 Base-Backbone interact. energy: -0.061 local terms energy: -178.283104 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -725.493797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.493797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.775806 (E_RNA) where: Base-Base interactions energy: -492.153 where: short stacking energy: -232.710 Base-Backbone interact. energy: -0.432 local terms energy: -233.190509 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -69.330 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: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -717.853176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.853176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.954098 (E_RNA) where: Base-Base interactions energy: -491.994 where: short stacking energy: -232.005 Base-Backbone interact. energy: -0.682 local terms energy: -225.278081 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -64.336 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: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -695.156429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.156429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.618377 (E_RNA) where: Base-Base interactions energy: -469.836 where: short stacking energy: -220.253 Base-Backbone interact. energy: -0.883 local terms energy: -224.898962 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -59.815 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -669.468498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.468498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.863877 (E_RNA) where: Base-Base interactions energy: -449.942 where: short stacking energy: -202.098 Base-Backbone interact. energy: 0.507 local terms energy: -220.428913 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -58.484 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: 61 Temperature: 1.100000 Total energy: -657.712773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.712773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.535346 (E_RNA) where: Base-Base interactions energy: -450.162 where: short stacking energy: -200.823 Base-Backbone interact. energy: -1.788 local terms energy: -206.585557 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -643.511833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.511833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.324702 (E_RNA) where: Base-Base interactions energy: -459.821 where: short stacking energy: -199.920 Base-Backbone interact. energy: -0.447 local terms energy: -184.056903 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -57.483 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -652.250366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.250366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.490432 (E_RNA) where: Base-Base interactions energy: -462.436 where: short stacking energy: -197.433 Base-Backbone interact. energy: -1.768 local terms energy: -188.287153 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -58.585 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: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -615.358254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.358254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.907332 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -200.076 Base-Backbone interact. energy: -0.301 local terms energy: -183.467288 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -594.927941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.645652 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -188.624 Base-Backbone interact. energy: -0.697 local terms energy: -184.189780 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -584.625533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.625533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721168 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -185.859 Base-Backbone interact. energy: 3.600 local terms energy: -173.858597 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -52.438 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -739.451091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.451091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.898456 (E_RNA) where: Base-Base interactions energy: -508.765 where: short stacking energy: -234.761 Base-Backbone interact. energy: -0.219 local terms energy: -231.914222 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -64.003 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -699.597616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.597616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.946429 (E_RNA) where: Base-Base interactions energy: -490.680 where: short stacking energy: -222.742 Base-Backbone interact. energy: -0.216 local terms energy: -209.050673 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -58.939 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -700.325976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.325976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.128108 (E_RNA) where: Base-Base interactions energy: -482.874 where: short stacking energy: -225.577 Base-Backbone interact. energy: -0.082 local terms energy: -218.171152 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -64.358 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -675.026479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.026479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.198361 (E_RNA) where: Base-Base interactions energy: -467.763 where: short stacking energy: -219.124 Base-Backbone interact. energy: -0.045 local terms energy: -207.390765 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -59.362 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -652.095884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.095884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.251668 (E_RNA) where: Base-Base interactions energy: -447.881 where: short stacking energy: -207.523 Base-Backbone interact. energy: -1.081 local terms energy: -203.289280 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -55.069 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: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -644.793764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.793764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.944120 (E_RNA) where: Base-Base interactions energy: -448.655 where: short stacking energy: -195.674 Base-Backbone interact. energy: -0.182 local terms energy: -196.106813 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -648.043741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.043741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.505834 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -201.168 Base-Backbone interact. energy: -0.901 local terms energy: -215.454145 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -65.018 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: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -604.769031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.769031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.926418 (E_RNA) where: Base-Base interactions energy: -398.876 where: short stacking energy: -182.118 Base-Backbone interact. energy: -0.666 local terms energy: -207.384248 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -617.740106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.740106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.965111 (E_RNA) where: Base-Base interactions energy: -431.838 where: short stacking energy: -193.767 Base-Backbone interact. energy: -0.189 local terms energy: -187.938624 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -55.149 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: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -576.151579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.151579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.781255 (E_RNA) where: Base-Base interactions energy: -399.825 where: short stacking energy: -160.226 Base-Backbone interact. energy: 1.714 local terms energy: -178.670042 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -736.895067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.895067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.120353 (E_RNA) where: Base-Base interactions energy: -504.548 where: short stacking energy: -227.902 Base-Backbone interact. energy: -0.432 local terms energy: -232.140622 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -69.868 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: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -722.539289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.539289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.936216 (E_RNA) where: Base-Base interactions energy: -489.040 where: short stacking energy: -227.128 Base-Backbone interact. energy: -0.175 local terms energy: -233.720980 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -70.760 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: 63 Temperature: 1.000000 Total energy: -694.923724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.923724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.249652 (E_RNA) where: Base-Base interactions energy: -474.679 where: short stacking energy: -217.952 Base-Backbone interact. energy: -0.390 local terms energy: -220.180613 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -58.521 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -692.843227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.843227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.035100 (E_RNA) where: Base-Base interactions energy: -476.209 where: short stacking energy: -212.982 Base-Backbone interact. energy: -0.602 local terms energy: -216.223563 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -57.485 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -665.160143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.160143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.522451 (E_RNA) where: Base-Base interactions energy: -457.563 where: short stacking energy: -208.876 Base-Backbone interact. energy: -0.017 local terms energy: -207.942468 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -63.453 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: 63 Temperature: 1.150000 Total energy: -649.762353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.762353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.294068 (E_RNA) where: Base-Base interactions energy: -451.406 where: short stacking energy: -196.685 Base-Backbone interact. energy: -0.329 local terms energy: -198.559164 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -638.145108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.145108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.721975 (E_RNA) where: Base-Base interactions energy: -439.481 where: short stacking energy: -191.659 Base-Backbone interact. energy: -0.497 local terms energy: -198.744052 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -51.972 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: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -627.110391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.110391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.303565 (E_RNA) where: Base-Base interactions energy: -451.556 where: short stacking energy: -199.269 Base-Backbone interact. energy: -0.146 local terms energy: -175.601312 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -61.525 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -615.592127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.592127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.038798 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -196.069 Base-Backbone interact. energy: -0.609 local terms energy: -178.358880 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -57.443 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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -574.738764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.738764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.545040 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -178.574 Base-Backbone interact. energy: -1.638 local terms energy: -179.477403 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -722.439637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.439637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.543584 (E_RNA) where: Base-Base interactions energy: -504.709 where: short stacking energy: -245.055 Base-Backbone interact. energy: 1.331 local terms energy: -219.165833 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -67.667 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: 64 Temperature: 0.950000 Total energy: -730.307943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.307943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.000928 (E_RNA) where: Base-Base interactions energy: -503.381 where: short stacking energy: -241.552 Base-Backbone interact. energy: -1.898 local terms energy: -225.721655 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -64.526 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: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -679.010089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.010089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.341608 (E_RNA) where: Base-Base interactions energy: -473.074 where: short stacking energy: -217.277 Base-Backbone interact. energy: -0.220 local terms energy: -206.047391 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -58.275 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: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -668.122264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.122264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.228260 (E_RNA) where: Base-Base interactions energy: -464.132 where: short stacking energy: -201.553 Base-Backbone interact. energy: -0.275 local terms energy: -203.821700 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -57.635 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: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -679.854095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.854095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.345721 (E_RNA) where: Base-Base interactions energy: -472.619 where: short stacking energy: -218.713 Base-Backbone interact. energy: -0.004 local terms energy: -207.722275 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -61.604 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: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -635.638463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.638463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.299987 (E_RNA) where: Base-Base interactions energy: -433.876 where: short stacking energy: -193.270 Base-Backbone interact. energy: -0.486 local terms energy: -201.938244 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -59.302 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -623.998246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.998246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.541518 (E_RNA) where: Base-Base interactions energy: -442.024 where: short stacking energy: -206.719 Base-Backbone interact. energy: 0.022 local terms energy: -185.539133 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -58.021 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -620.720720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.720720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.140181 (E_RNA) where: Base-Base interactions energy: -431.138 where: short stacking energy: -195.271 Base-Backbone interact. energy: 0.467 local terms energy: -190.468602 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -56.381 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: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -584.205759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.205759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.894676 (E_RNA) where: Base-Base interactions energy: -409.641 where: short stacking energy: -176.789 Base-Backbone interact. energy: -0.849 local terms energy: -175.404377 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -601.780822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.780822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.353205 (E_RNA) where: Base-Base interactions energy: -419.827 where: short stacking energy: -184.834 Base-Backbone interact. energy: -0.105 local terms energy: -182.421742 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -47.760 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: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -716.563354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.563354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.171394 (E_RNA) where: Base-Base interactions energy: -477.768 where: short stacking energy: -225.053 Base-Backbone interact. energy: 0.545 local terms energy: -239.948238 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -63.212 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: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -730.883846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.883846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.000397 (E_RNA) where: Base-Base interactions energy: -509.874 where: short stacking energy: -220.086 Base-Backbone interact. energy: 0.941 local terms energy: -222.067166 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -61.351 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -698.724667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.724667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.943387 (E_RNA) where: Base-Base interactions energy: -481.325 where: short stacking energy: -214.816 Base-Backbone interact. energy: 0.472 local terms energy: -218.090992 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -55.828 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: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -681.350544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.350544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.895369 (E_RNA) where: Base-Base interactions energy: -470.006 where: short stacking energy: -213.528 Base-Backbone interact. energy: -0.443 local terms energy: -211.446197 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -67.287 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -663.838398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.838398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.238872 (E_RNA) where: Base-Base interactions energy: -461.470 where: short stacking energy: -209.835 Base-Backbone interact. energy: -0.802 local terms energy: -201.966978 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -642.465818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.465818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.096145 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -188.286 Base-Backbone interact. energy: 1.187 local terms energy: -212.014559 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -61.434 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: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -620.991390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.991390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.713206 (E_RNA) where: Base-Base interactions energy: -443.868 where: short stacking energy: -187.992 Base-Backbone interact. energy: -1.322 local terms energy: -176.523080 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -607.048757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.048757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.318703 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -199.941 Base-Backbone interact. energy: -0.201 local terms energy: -181.216445 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -49.260 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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -582.531513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.531513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.805433 (E_RNA) where: Base-Base interactions energy: -404.362 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.571 local terms energy: -178.872716 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -576.974650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.974650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.442988 (E_RNA) where: Base-Base interactions energy: -407.436 where: short stacking energy: -173.354 Base-Backbone interact. energy: -0.221 local terms energy: -169.785882 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -53.776 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: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -731.748928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.748928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.995476 (E_RNA) where: Base-Base interactions energy: -495.429 where: short stacking energy: -236.395 Base-Backbone interact. energy: -0.067 local terms energy: -236.499337 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -69.177 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -714.468917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.468917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.595352 (E_RNA) where: Base-Base interactions energy: -493.346 where: short stacking energy: -232.765 Base-Backbone interact. energy: 0.659 local terms energy: -221.907996 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -63.729 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -690.839592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.839592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.165049 (E_RNA) where: Base-Base interactions energy: -470.881 where: short stacking energy: -213.475 Base-Backbone interact. energy: -0.993 local terms energy: -219.290290 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -59.334 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -682.744167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.744167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.840425 (E_RNA) where: Base-Base interactions energy: -473.370 where: short stacking energy: -216.464 Base-Backbone interact. energy: -0.036 local terms energy: -209.434252 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -58.646 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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -666.916016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.916016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.041462 (E_RNA) where: Base-Base interactions energy: -450.169 where: short stacking energy: -197.729 Base-Backbone interact. energy: -0.309 local terms energy: -216.563334 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -64.391 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -624.418573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.418573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.915356 (E_RNA) where: Base-Base interactions energy: -436.476 where: short stacking energy: -201.241 Base-Backbone interact. energy: -1.611 local terms energy: -188.828134 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: 2.497 (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: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -627.577948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.577948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.717196 (E_RNA) where: Base-Base interactions energy: -438.237 where: short stacking energy: -187.746 Base-Backbone interact. energy: -1.132 local terms energy: -188.348095 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -52.197 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: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -633.508331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.508331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.966311 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -193.467 Base-Backbone interact. energy: 1.073 local terms energy: -206.972611 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -56.907 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -579.794094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.794094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.079685 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -186.155 Base-Backbone interact. energy: -0.050 local terms energy: -186.230180 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -559.696922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.696922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.166670 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -183.453 Base-Backbone interact. energy: 1.099 local terms energy: -169.172978 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -719.832821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.832821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.068883 (E_RNA) where: Base-Base interactions energy: -478.685 where: short stacking energy: -211.300 Base-Backbone interact. energy: 1.527 local terms energy: -242.910673 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -64.263 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -712.991552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.991552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.409144 (E_RNA) where: Base-Base interactions energy: -485.590 where: short stacking energy: -234.340 Base-Backbone interact. energy: -0.563 local terms energy: -227.255614 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -68.236 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -695.722835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.722835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.063098 (E_RNA) where: Base-Base interactions energy: -468.989 where: short stacking energy: -216.029 Base-Backbone interact. energy: 0.962 local terms energy: -228.035376 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -65.762 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: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -682.559001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.559001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.961723 (E_RNA) where: Base-Base interactions energy: -479.971 where: short stacking energy: -223.252 Base-Backbone interact. energy: -0.633 local terms energy: -202.356864 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -61.638 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: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -675.770404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.770404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.576848 (E_RNA) where: Base-Base interactions energy: -458.355 where: short stacking energy: -212.181 Base-Backbone interact. energy: -0.586 local terms energy: -217.635543 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -61.978 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -647.308846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.308846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.014215 (E_RNA) where: Base-Base interactions energy: -450.030 where: short stacking energy: -197.198 Base-Backbone interact. energy: -1.708 local terms energy: -196.276083 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -56.147 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: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -630.085588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.085588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.385385 (E_RNA) where: Base-Base interactions energy: -435.639 where: short stacking energy: -204.645 Base-Backbone interact. energy: -0.678 local terms energy: -195.069085 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -53.356 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -618.363691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.363691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.949184 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -194.697 Base-Backbone interact. energy: -0.615 local terms energy: -189.877941 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -56.196 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: 67 Temperature: 1.300000 Total energy: -570.545687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.545687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.339401 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -178.392 Base-Backbone interact. energy: -1.135 local terms energy: -169.342963 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -550.380923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.380923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.629595 (E_RNA) where: Base-Base interactions energy: -382.105 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.108 local terms energy: -169.417028 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -47.226 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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -725.308513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.308513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.065843 (E_RNA) where: Base-Base interactions energy: -487.077 where: short stacking energy: -224.558 Base-Backbone interact. energy: -0.009 local terms energy: -238.980572 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -714.664941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.664941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.910304 (E_RNA) where: Base-Base interactions energy: -488.236 where: short stacking energy: -222.913 Base-Backbone interact. energy: -1.273 local terms energy: -225.401917 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -66.996 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -703.004476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.004476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.345114 (E_RNA) where: Base-Base interactions energy: -480.398 where: short stacking energy: -229.332 Base-Backbone interact. energy: -0.456 local terms energy: -222.491232 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -68.219 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -686.795606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.795606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.018969 (E_RNA) where: Base-Base interactions energy: -466.601 where: short stacking energy: -217.193 Base-Backbone interact. energy: -0.518 local terms energy: -219.900157 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -62.133 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -668.479869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.479869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.683362 (E_RNA) where: Base-Base interactions energy: -450.841 where: short stacking energy: -199.532 Base-Backbone interact. energy: -0.173 local terms energy: -217.670067 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -634.173645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.173645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.561997 (E_RNA) where: Base-Base interactions energy: -432.145 where: short stacking energy: -188.877 Base-Backbone interact. energy: -0.146 local terms energy: -202.271032 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -630.038773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.038773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.297863 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -191.653 Base-Backbone interact. energy: 0.864 local terms energy: -200.024445 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -618.636333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.636333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.898831 (E_RNA) where: Base-Base interactions energy: -422.007 where: short stacking energy: -186.648 Base-Backbone interact. energy: -1.043 local terms energy: -195.848753 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -60.911 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -594.333247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.333247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.846860 (E_RNA) where: Base-Base interactions energy: -397.046 where: short stacking energy: -169.525 Base-Backbone interact. energy: 2.569 local terms energy: -200.370287 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -543.197175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.197175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.546815 (E_RNA) where: Base-Base interactions energy: -377.475 where: short stacking energy: -159.904 Base-Backbone interact. energy: 0.590 local terms energy: -166.661445 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -725.078370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.078370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.637535 (E_RNA) where: Base-Base interactions energy: -497.881 where: short stacking energy: -234.102 Base-Backbone interact. energy: -0.067 local terms energy: -227.690001 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -714.076038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.076038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.211804 (E_RNA) where: Base-Base interactions energy: -494.832 where: short stacking energy: -230.091 Base-Backbone interact. energy: -0.605 local terms energy: -218.774699 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -66.969 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -676.436666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.436666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.784163 (E_RNA) where: Base-Base interactions energy: -460.827 where: short stacking energy: -213.626 Base-Backbone interact. energy: -0.792 local terms energy: -215.165702 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -677.668129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.668129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.220131 (E_RNA) where: Base-Base interactions energy: -472.297 where: short stacking energy: -214.316 Base-Backbone interact. energy: 0.787 local terms energy: -206.710312 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -63.299 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -651.576790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.576790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.082887 (E_RNA) where: Base-Base interactions energy: -449.946 where: short stacking energy: -206.768 Base-Backbone interact. energy: 0.043 local terms energy: -202.179860 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -58.886 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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -671.152041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.152041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.239464 (E_RNA) where: Base-Base interactions energy: -466.823 where: short stacking energy: -212.966 Base-Backbone interact. energy: 0.349 local terms energy: -205.765571 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -62.457 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: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -609.427488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.427488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.933137 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -182.561 Base-Backbone interact. energy: -0.772 local terms energy: -195.850430 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -52.906 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -607.004916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.004916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.368597 (E_RNA) where: Base-Base interactions energy: -421.021 where: short stacking energy: -186.977 Base-Backbone interact. energy: -0.627 local terms energy: -185.720071 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -49.202 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: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -603.584087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.584087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.301735 (E_RNA) where: Base-Base interactions energy: -420.297 where: short stacking energy: -186.294 Base-Backbone interact. energy: -0.594 local terms energy: -183.411355 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -58.200 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -532.632100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.632100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.510251 (E_RNA) where: Base-Base interactions energy: -371.509 where: short stacking energy: -155.712 Base-Backbone interact. energy: 0.831 local terms energy: -163.831966 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -727.263145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.263145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.489866 (E_RNA) where: Base-Base interactions energy: -498.758 where: short stacking energy: -231.361 Base-Backbone interact. energy: -0.840 local terms energy: -227.892676 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -65.852 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -700.342056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.342056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.791560 (E_RNA) where: Base-Base interactions energy: -475.060 where: short stacking energy: -217.792 Base-Backbone interact. energy: -0.561 local terms energy: -225.170555 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -63.688 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -690.033716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.033716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.298660 (E_RNA) where: Base-Base interactions energy: -472.269 where: short stacking energy: -217.797 Base-Backbone interact. energy: 0.630 local terms energy: -218.659534 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -58.489 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -673.360313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.360313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.632486 (E_RNA) where: Base-Base interactions energy: -463.987 where: short stacking energy: -207.306 Base-Backbone interact. energy: -0.092 local terms energy: -209.553407 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -59.944 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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -662.557337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.557337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.731084 (E_RNA) where: Base-Base interactions energy: -469.219 where: short stacking energy: -212.040 Base-Backbone interact. energy: -0.755 local terms energy: -192.757192 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -52.235 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -668.161577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.161577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.462657 (E_RNA) where: Base-Base interactions energy: -461.061 where: short stacking energy: -207.907 Base-Backbone interact. energy: -0.165 local terms energy: -207.237118 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -61.932 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: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -596.661439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.661439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.804993 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -172.284 Base-Backbone interact. energy: -1.859 local terms energy: -174.973823 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -609.249465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.249465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.396313 (E_RNA) where: Base-Base interactions energy: -415.924 where: short stacking energy: -176.064 Base-Backbone interact. energy: 0.334 local terms energy: -194.805992 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -51.165 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: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -597.785123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.785123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.323271 (E_RNA) where: Base-Base interactions energy: -417.898 where: short stacking energy: -187.595 Base-Backbone interact. energy: -0.651 local terms energy: -179.774624 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -50.860 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: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -524.777334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.777334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.635553 (E_RNA) where: Base-Base interactions energy: -362.924 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.204 local terms energy: -166.508067 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -735.953742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.953742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.127400 (E_RNA) where: Base-Base interactions energy: -501.408 where: short stacking energy: -237.265 Base-Backbone interact. energy: -1.402 local terms energy: -233.317174 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -67.491 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -719.226973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.226973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.733517 (E_RNA) where: Base-Base interactions energy: -487.649 where: short stacking energy: -216.996 Base-Backbone interact. energy: -0.976 local terms energy: -231.108371 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -67.181 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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -690.166132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.166132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.434478 (E_RNA) where: Base-Base interactions energy: -482.878 where: short stacking energy: -219.765 Base-Backbone interact. energy: -0.747 local terms energy: -206.809398 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -64.775 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -689.008339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.008339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.173589 (E_RNA) where: Base-Base interactions energy: -478.830 where: short stacking energy: -219.469 Base-Backbone interact. energy: -0.619 local terms energy: -209.724158 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -61.214 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -653.920819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.920819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.750416 (E_RNA) where: Base-Base interactions energy: -450.850 where: short stacking energy: -202.734 Base-Backbone interact. energy: 0.206 local terms energy: -204.106014 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -635.247272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.247272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.099778 (E_RNA) where: Base-Base interactions energy: -445.066 where: short stacking energy: -203.525 Base-Backbone interact. energy: 0.785 local terms energy: -191.818317 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -628.472211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.472211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.012875 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -202.034 Base-Backbone interact. energy: 0.394 local terms energy: -193.558909 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -55.459 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: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -618.153981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.153981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.712265 (E_RNA) where: Base-Base interactions energy: -441.512 where: short stacking energy: -190.877 Base-Backbone interact. energy: -0.258 local terms energy: -177.941794 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -46.990 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: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -576.112845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.112845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.628970 (E_RNA) where: Base-Base interactions energy: -412.474 where: short stacking energy: -180.167 Base-Backbone interact. energy: 0.036 local terms energy: -164.191258 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -49.545 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: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -499.748945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.748945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.322976 (E_RNA) where: Base-Base interactions energy: -346.997 where: short stacking energy: -151.058 Base-Backbone interact. energy: 0.093 local terms energy: -158.418865 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -728.336815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.336815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.488221 (E_RNA) where: Base-Base interactions energy: -497.648 where: short stacking energy: -236.155 Base-Backbone interact. energy: -0.553 local terms energy: -230.286847 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -70.538 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: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -719.267902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.267902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.435649 (E_RNA) where: Base-Base interactions energy: -488.203 where: short stacking energy: -222.841 Base-Backbone interact. energy: -0.862 local terms energy: -230.371007 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -695.824468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.824468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.076210 (E_RNA) where: Base-Base interactions energy: -469.459 where: short stacking energy: -225.589 Base-Backbone interact. energy: -1.056 local terms energy: -225.560400 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -63.401 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -662.933391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.933391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.597733 (E_RNA) where: Base-Base interactions energy: -462.511 where: short stacking energy: -203.943 Base-Backbone interact. energy: 0.003 local terms energy: -201.089794 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -55.328 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: 72 Temperature: 1.100000 Total energy: -660.697191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.697191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.412586 (E_RNA) where: Base-Base interactions energy: -467.599 where: short stacking energy: -219.190 Base-Backbone interact. energy: -0.904 local terms energy: -192.909573 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -60.628 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: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -631.947462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.947462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.747600 (E_RNA) where: Base-Base interactions energy: -442.077 where: short stacking energy: -185.683 Base-Backbone interact. energy: -0.343 local terms energy: -190.327760 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -629.662179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.662179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.486160 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -197.420 Base-Backbone interact. energy: 0.926 local terms energy: -195.835617 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -57.523 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: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -603.548395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.548395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.078042 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -189.634 Base-Backbone interact. energy: -1.330 local terms energy: -178.404049 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -50.207 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: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -556.391548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.391548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974954 (E_RNA) where: Base-Base interactions energy: -388.359 where: short stacking energy: -160.130 Base-Backbone interact. energy: -1.096 local terms energy: -173.520399 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 6.583 (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: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -576.960977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.960977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.293880 (E_RNA) where: Base-Base interactions energy: -415.387 where: short stacking energy: -176.269 Base-Backbone interact. energy: -0.249 local terms energy: -162.657729 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -42.793 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: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -725.448587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.448587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.512974 (E_RNA) where: Base-Base interactions energy: -495.305 where: short stacking energy: -229.137 Base-Backbone interact. energy: -0.283 local terms energy: -229.925205 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -67.682 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: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -699.005789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.005789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.299444 (E_RNA) where: Base-Base interactions energy: -474.819 where: short stacking energy: -215.926 Base-Backbone interact. energy: -0.461 local terms energy: -224.019397 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -62.579 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -694.187992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.187992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.363627 (E_RNA) where: Base-Base interactions energy: -469.479 where: short stacking energy: -224.847 Base-Backbone interact. energy: 2.024 local terms energy: -226.908581 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -62.388 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -713.915389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.915389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.269435 (E_RNA) where: Base-Base interactions energy: -489.773 where: short stacking energy: -236.240 Base-Backbone interact. energy: -0.395 local terms energy: -224.101907 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -67.598 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: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -653.231797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.231797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.084326 (E_RNA) where: Base-Base interactions energy: -467.675 where: short stacking energy: -196.184 Base-Backbone interact. energy: 2.446 local terms energy: -188.855146 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -46.615 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: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -640.894570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.894570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.301357 (E_RNA) where: Base-Base interactions energy: -435.509 where: short stacking energy: -188.951 Base-Backbone interact. energy: -1.092 local terms energy: -204.700888 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -54.662 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: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -605.025242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.025242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.450903 (E_RNA) where: Base-Base interactions energy: -423.182 where: short stacking energy: -192.780 Base-Backbone interact. energy: -0.748 local terms energy: -181.520731 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.996 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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -604.629927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.629927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.837291 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -179.209 Base-Backbone interact. energy: -0.173 local terms energy: -188.685396 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -533.559992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.559992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.171648 (E_RNA) where: Base-Base interactions energy: -375.187 where: short stacking energy: -158.012 Base-Backbone interact. energy: 0.557 local terms energy: -164.541593 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -582.131249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.131249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.039838 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -176.410 Base-Backbone interact. energy: -0.915 local terms energy: -183.791692 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -711.096896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.096896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.411968 (E_RNA) where: Base-Base interactions energy: -486.978 where: short stacking energy: -221.124 Base-Backbone interact. energy: -1.004 local terms energy: -223.430318 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -695.513290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.513290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.709533 (E_RNA) where: Base-Base interactions energy: -477.718 where: short stacking energy: -208.573 Base-Backbone interact. energy: 0.133 local terms energy: -218.123883 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -57.535 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -701.504338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.504338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.968125 (E_RNA) where: Base-Base interactions energy: -479.005 where: short stacking energy: -222.903 Base-Backbone interact. energy: -0.808 local terms energy: -222.155652 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -67.854 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -692.218517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.218517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.381307 (E_RNA) where: Base-Base interactions energy: -466.633 where: short stacking energy: -218.652 Base-Backbone interact. energy: -1.061 local terms energy: -224.687507 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -61.360 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: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -659.841212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.841212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.458153 (E_RNA) where: Base-Base interactions energy: -458.496 where: short stacking energy: -220.230 Base-Backbone interact. energy: -0.006 local terms energy: -201.956070 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -62.250 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: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -645.307603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.307603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.982051 (E_RNA) where: Base-Base interactions energy: -448.488 where: short stacking energy: -206.489 Base-Backbone interact. energy: -0.710 local terms energy: -196.784803 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -598.198460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.198460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.816882 (E_RNA) where: Base-Base interactions energy: -406.242 where: short stacking energy: -177.669 Base-Backbone interact. energy: -1.551 local terms energy: -195.024357 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 4.618 (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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -602.399281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.399281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.937544 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -182.145 Base-Backbone interact. energy: -0.115 local terms energy: -174.217355 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -46.131 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: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -596.299061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.299061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029862 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -188.869 Base-Backbone interact. energy: -0.201 local terms energy: -172.804798 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -46.679 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: 74 Temperature: 1.350000 Total energy: -525.782114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.782114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.861054 (E_RNA) where: Base-Base interactions energy: -359.574 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.628 local terms energy: -166.658673 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -40.527 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: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -728.128955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.128955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.291748 (E_RNA) where: Base-Base interactions energy: -495.623 where: short stacking energy: -233.053 Base-Backbone interact. energy: -0.359 local terms energy: -232.308833 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -66.559 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: 75 Temperature: 0.950000 Total energy: -738.844914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.844914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.366573 (E_RNA) where: Base-Base interactions energy: -505.343 where: short stacking energy: -231.506 Base-Backbone interact. energy: -0.532 local terms energy: -233.491857 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -64.919 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: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -686.182551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.182551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.954583 (E_RNA) where: Base-Base interactions energy: -473.240 where: short stacking energy: -221.283 Base-Backbone interact. energy: -0.415 local terms energy: -213.299472 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -63.513 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -683.779667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.779667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.185212 (E_RNA) where: Base-Base interactions energy: -471.489 where: short stacking energy: -220.277 Base-Backbone interact. energy: -0.592 local terms energy: -212.104279 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -63.449 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: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -659.818889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.818889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.255470 (E_RNA) where: Base-Base interactions energy: -443.115 where: short stacking energy: -202.570 Base-Backbone interact. energy: 0.140 local terms energy: -217.280601 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -57.881 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: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -625.236986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.236986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.427280 (E_RNA) where: Base-Base interactions energy: -444.757 where: short stacking energy: -197.027 Base-Backbone interact. energy: -0.197 local terms energy: -180.473479 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -50.079 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: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -629.934378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.934378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.477502 (E_RNA) where: Base-Base interactions energy: -456.581 where: short stacking energy: -204.896 Base-Backbone interact. energy: -1.001 local terms energy: -172.895575 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -611.979188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.979188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.490984 (E_RNA) where: Base-Base interactions energy: -432.458 where: short stacking energy: -189.138 Base-Backbone interact. energy: 0.233 local terms energy: -180.266163 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -51.206 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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -585.462995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.462995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.896474 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -176.894 Base-Backbone interact. energy: -0.949 local terms energy: -174.693735 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -45.128 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: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -562.171810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.171810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.241217 (E_RNA) where: Base-Base interactions energy: -383.990 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.744 local terms energy: -178.506483 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -726.182323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.182323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.506582 (E_RNA) where: Base-Base interactions energy: -500.693 where: short stacking energy: -229.551 Base-Backbone interact. energy: -0.617 local terms energy: -226.196467 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -69.366 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -709.764360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.764360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.960510 (E_RNA) where: Base-Base interactions energy: -494.302 where: short stacking energy: -234.692 Base-Backbone interact. energy: -0.044 local terms energy: -215.614967 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -59.489 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: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -684.379013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.379013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.848185 (E_RNA) where: Base-Base interactions energy: -469.937 where: short stacking energy: -210.072 Base-Backbone interact. energy: 0.203 local terms energy: -215.113935 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -55.671 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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -676.474205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.474205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.575400 (E_RNA) where: Base-Base interactions energy: -469.388 where: short stacking energy: -218.806 Base-Backbone interact. energy: 0.378 local terms energy: -207.565409 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -54.043 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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -658.206992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.206992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.006478 (E_RNA) where: Base-Base interactions energy: -448.325 where: short stacking energy: -200.964 Base-Backbone interact. energy: 0.097 local terms energy: -210.778706 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -639.815078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.815078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.272061 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -199.195 Base-Backbone interact. energy: 1.052 local terms energy: -200.455195 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -52.616 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: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -638.541149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.541149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.474888 (E_RNA) where: Base-Base interactions energy: -433.845 where: short stacking energy: -192.097 Base-Backbone interact. energy: -0.263 local terms energy: -205.366710 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -55.967 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: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -608.552031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.552031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.941725 (E_RNA) where: Base-Base interactions energy: -424.318 where: short stacking energy: -187.638 Base-Backbone interact. energy: -0.435 local terms energy: -184.188893 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -604.341181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.341181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505527 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -186.816 Base-Backbone interact. energy: -0.134 local terms energy: -173.334348 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -56.710 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: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -561.402048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.402048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.792762 (E_RNA) where: Base-Base interactions energy: -390.775 where: short stacking energy: -174.503 Base-Backbone interact. energy: -0.786 local terms energy: -171.232471 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -722.071011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.071011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.361305 (E_RNA) where: Base-Base interactions energy: -495.200 where: short stacking energy: -236.535 Base-Backbone interact. energy: -1.364 local terms energy: -225.797130 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -62.692 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: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -709.275717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.275717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.680450 (E_RNA) where: Base-Base interactions energy: -488.360 where: short stacking energy: -219.233 Base-Backbone interact. energy: -0.030 local terms energy: -221.290109 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -63.562 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -702.671651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.671651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.706619 (E_RNA) where: Base-Base interactions energy: -481.515 where: short stacking energy: -230.636 Base-Backbone interact. energy: -0.131 local terms energy: -221.060072 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -65.009 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -658.416487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.416487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.780110 (E_RNA) where: Base-Base interactions energy: -461.276 where: short stacking energy: -205.695 Base-Backbone interact. energy: -0.510 local terms energy: -196.994279 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -56.586 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: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -650.119663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.119663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.525665 (E_RNA) where: Base-Base interactions energy: -436.002 where: short stacking energy: -194.112 Base-Backbone interact. energy: -0.251 local terms energy: -214.272809 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -659.550345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.550345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.668885 (E_RNA) where: Base-Base interactions energy: -457.153 where: short stacking energy: -212.719 Base-Backbone interact. energy: -0.057 local terms energy: -202.458693 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -58.680 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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -624.169935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.169935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.468290 (E_RNA) where: Base-Base interactions energy: -432.794 where: short stacking energy: -193.048 Base-Backbone interact. energy: -1.046 local terms energy: -190.628053 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -51.310 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: 77 Temperature: 1.250000 Total energy: -611.499630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.499630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.306172 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -201.713 Base-Backbone interact. energy: 0.987 local terms energy: -187.833540 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -57.378 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -581.146430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.146430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.007861 (E_RNA) where: Base-Base interactions energy: -410.378 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.870 local terms energy: -170.759965 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -578.854177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.854177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.623652 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -180.772 Base-Backbone interact. energy: -0.308 local terms energy: -176.966236 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -49.118 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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -721.868646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.868646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.027040 (E_RNA) where: Base-Base interactions energy: -495.687 where: short stacking energy: -239.534 Base-Backbone interact. energy: 0.765 local terms energy: -227.104699 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -717.789564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.789564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.985902 (E_RNA) where: Base-Base interactions energy: -487.382 where: short stacking energy: -233.569 Base-Backbone interact. energy: -0.366 local terms energy: -230.237273 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -65.598 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -677.651629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.651629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.633371 (E_RNA) where: Base-Base interactions energy: -455.938 where: short stacking energy: -208.324 Base-Backbone interact. energy: -0.159 local terms energy: -222.536247 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -58.847 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: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -680.281712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.281712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.458449 (E_RNA) where: Base-Base interactions energy: -460.434 where: short stacking energy: -214.853 Base-Backbone interact. energy: 0.672 local terms energy: -220.696467 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -60.753 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -661.289816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.289816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.784163 (E_RNA) where: Base-Base interactions energy: -443.064 where: short stacking energy: -205.232 Base-Backbone interact. energy: -0.259 local terms energy: -219.461095 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -632.785500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.785500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.329130 (E_RNA) where: Base-Base interactions energy: -437.952 where: short stacking energy: -186.216 Base-Backbone interact. energy: 0.365 local terms energy: -195.741800 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -637.648483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.648483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.073972 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -210.849 Base-Backbone interact. energy: -0.975 local terms energy: -198.003248 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -55.459 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: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -616.656558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.656558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.037832 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -189.730 Base-Backbone interact. energy: -1.875 local terms energy: -195.726815 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -55.690 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: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -597.779477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.779477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.559459 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -186.077 Base-Backbone interact. energy: -0.130 local terms energy: -186.035949 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -587.645941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.115583 (E_RNA) where: Base-Base interactions energy: -403.167 where: short stacking energy: -175.912 Base-Backbone interact. energy: -0.674 local terms energy: -184.274030 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.724 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: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -728.115882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.115882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.351272 (E_RNA) where: Base-Base interactions energy: -498.436 where: short stacking energy: -236.153 Base-Backbone interact. energy: -0.858 local terms energy: -229.057707 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -67.275 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -707.504918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.504918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.708293 (E_RNA) where: Base-Base interactions energy: -498.281 where: short stacking energy: -234.260 Base-Backbone interact. energy: -1.147 local terms energy: -208.279986 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -65.899 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -679.824182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.824182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.103986 (E_RNA) where: Base-Base interactions energy: -463.937 where: short stacking energy: -211.436 Base-Backbone interact. energy: -0.423 local terms energy: -215.744131 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -59.203 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: 79 Temperature: 1.050000 Total energy: -680.969854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.969854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.268512 (E_RNA) where: Base-Base interactions energy: -472.177 where: short stacking energy: -216.681 Base-Backbone interact. energy: -0.005 local terms energy: -209.086223 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -58.996 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -655.212726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.212726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.072738 (E_RNA) where: Base-Base interactions energy: -446.904 where: short stacking energy: -195.997 Base-Backbone interact. energy: -0.064 local terms energy: -209.104738 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -55.917 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: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -646.631874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.631874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.163039 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -204.214 Base-Backbone interact. energy: 1.445 local terms energy: -201.243505 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -627.758551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.758551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.192984 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -192.606 Base-Backbone interact. energy: -0.017 local terms energy: -203.405932 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -627.474376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.474376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.001432 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -199.367 Base-Backbone interact. energy: -0.841 local terms energy: -187.972603 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -52.898 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: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -595.089105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.089105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.528351 (E_RNA) where: Base-Base interactions energy: -413.022 where: short stacking energy: -183.935 Base-Backbone interact. energy: -0.744 local terms energy: -181.761891 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -49.292 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: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -570.580055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.580055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.180076 (E_RNA) where: Base-Base interactions energy: -393.024 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.936 local terms energy: -177.219885 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -51.037 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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -731.267361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.267361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.445053 (E_RNA) where: Base-Base interactions energy: -496.425 where: short stacking energy: -239.416 Base-Backbone interact. energy: -0.285 local terms energy: -234.735639 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -68.018 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: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -703.489522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.489522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.123663 (E_RNA) where: Base-Base interactions energy: -484.193 where: short stacking energy: -219.273 Base-Backbone interact. energy: -0.156 local terms energy: -219.774895 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -54.718 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: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -682.215756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.215756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.505274 (E_RNA) where: Base-Base interactions energy: -471.625 where: short stacking energy: -211.366 Base-Backbone interact. energy: -0.701 local terms energy: -210.178898 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -58.593 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: 80 Temperature: 1.050000 Total energy: -673.673031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.673031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.813686 (E_RNA) where: Base-Base interactions energy: -461.659 where: short stacking energy: -222.687 Base-Backbone interact. energy: -0.314 local terms energy: -211.840098 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -61.495 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -659.711315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.711315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.111506 (E_RNA) where: Base-Base interactions energy: -452.979 where: short stacking energy: -204.213 Base-Backbone interact. energy: 0.235 local terms energy: -207.367662 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -57.100 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: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -637.552574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.552574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.008979 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -185.387 Base-Backbone interact. energy: -0.407 local terms energy: -204.524010 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -615.780264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.780264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.646016 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -190.050 Base-Backbone interact. energy: 2.096 local terms energy: -183.571479 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -55.969 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: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -589.179650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.179650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.757070 (E_RNA) where: Base-Base interactions energy: -405.450 where: short stacking energy: -183.431 Base-Backbone interact. energy: -0.439 local terms energy: -183.868392 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -48.280 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: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -584.685616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.685616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968330 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -177.634 Base-Backbone interact. energy: -0.040 local terms energy: -172.977295 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -579.769787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.769787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.422969 (E_RNA) where: Base-Base interactions energy: -395.246 where: short stacking energy: -184.067 Base-Backbone interact. energy: -1.158 local terms energy: -184.019011 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -47.583 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: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -747.219088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.219088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.473845 (E_RNA) where: Base-Base interactions energy: -510.429 where: short stacking energy: -247.528 Base-Backbone interact. energy: -0.577 local terms energy: -236.467217 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -70.989 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -716.423689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.423689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.605950 (E_RNA) where: Base-Base interactions energy: -483.071 where: short stacking energy: -217.323 Base-Backbone interact. energy: -0.006 local terms energy: -233.528957 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -64.574 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -688.416628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.416628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.801269 (E_RNA) where: Base-Base interactions energy: -468.265 where: short stacking energy: -214.981 Base-Backbone interact. energy: -1.407 local terms energy: -219.129551 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -63.458 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -667.811690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.811690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.195937 (E_RNA) where: Base-Base interactions energy: -472.538 where: short stacking energy: -220.050 Base-Backbone interact. energy: 0.118 local terms energy: -195.775699 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -62.044 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -673.607520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.607520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.069314 (E_RNA) where: Base-Base interactions energy: -458.375 where: short stacking energy: -215.263 Base-Backbone interact. energy: -1.288 local terms energy: -214.406926 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -655.136330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.136330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.495018 (E_RNA) where: Base-Base interactions energy: -449.007 where: short stacking energy: -195.742 Base-Backbone interact. energy: -0.315 local terms energy: -206.172410 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -626.979250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.979250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.727301 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -190.715 Base-Backbone interact. energy: -0.612 local terms energy: -197.400722 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -61.897 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: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -608.364496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.364496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.701970 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -190.100 Base-Backbone interact. energy: -0.116 local terms energy: -187.356519 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -56.302 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -598.130439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.130439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.734409 (E_RNA) where: Base-Base interactions energy: -408.267 where: short stacking energy: -174.728 Base-Backbone interact. energy: -0.373 local terms energy: -191.094860 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 1.604 (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: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -587.204409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.204409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.150730 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -182.232 Base-Backbone interact. energy: -1.115 local terms energy: -171.634491 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -717.400487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.400487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.701262 (E_RNA) where: Base-Base interactions energy: -505.016 where: short stacking energy: -237.142 Base-Backbone interact. energy: -0.801 local terms energy: -211.883899 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -62.607 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: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -726.633424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.633424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.039838 (E_RNA) where: Base-Base interactions energy: -499.575 where: short stacking energy: -237.250 Base-Backbone interact. energy: -0.011 local terms energy: -227.454660 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -68.574 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -698.806773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.806773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.993935 (E_RNA) where: Base-Base interactions energy: -466.955 where: short stacking energy: -217.605 Base-Backbone interact. energy: -0.463 local terms energy: -231.575882 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -62.977 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: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -665.998754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.998754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.215289 (E_RNA) where: Base-Base interactions energy: -472.829 where: short stacking energy: -212.770 Base-Backbone interact. energy: -0.249 local terms energy: -193.137185 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -59.628 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: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -661.976989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.976989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.261432 (E_RNA) where: Base-Base interactions energy: -462.290 where: short stacking energy: -213.747 Base-Backbone interact. energy: -0.914 local terms energy: -199.057302 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -656.433007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.433007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.579768 (E_RNA) where: Base-Base interactions energy: -456.677 where: short stacking energy: -206.862 Base-Backbone interact. energy: 0.289 local terms energy: -200.191991 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -60.900 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: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -599.255330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.255330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.187626 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -190.103 Base-Backbone interact. energy: -0.110 local terms energy: -183.550184 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -595.900002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.900002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.158520 (E_RNA) where: Base-Base interactions energy: -400.940 where: short stacking energy: -176.464 Base-Backbone interact. energy: -0.089 local terms energy: -195.130460 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -48.586 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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -584.391000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.391000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.789192 (E_RNA) where: Base-Base interactions energy: -426.167 where: short stacking energy: -182.296 Base-Backbone interact. energy: -0.302 local terms energy: -158.320889 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -572.911867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.911867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.466038 (E_RNA) where: Base-Base interactions energy: -391.777 where: short stacking energy: -177.935 Base-Backbone interact. energy: 0.055 local terms energy: -181.744299 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -50.143 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: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -739.733337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.733337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.885694 (E_RNA) where: Base-Base interactions energy: -505.689 where: short stacking energy: -244.334 Base-Backbone interact. energy: 0.393 local terms energy: -234.590359 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -70.652 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -698.407166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.407166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.257343 (E_RNA) where: Base-Base interactions energy: -476.865 where: short stacking energy: -220.424 Base-Backbone interact. energy: -0.249 local terms energy: -223.143289 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -65.667 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -700.813165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.813165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.248906 (E_RNA) where: Base-Base interactions energy: -473.268 where: short stacking energy: -211.779 Base-Backbone interact. energy: -0.131 local terms energy: -227.849750 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -63.070 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -671.559904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.559904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.089903 (E_RNA) where: Base-Base interactions energy: -461.359 where: short stacking energy: -212.135 Base-Backbone interact. energy: -0.706 local terms energy: -210.024790 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -56.979 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: 83 Temperature: 1.100000 Total energy: -665.282205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.282205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.555233 (E_RNA) where: Base-Base interactions energy: -467.123 where: short stacking energy: -217.607 Base-Backbone interact. energy: -1.708 local terms energy: -196.724055 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -60.320 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -636.928791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.928791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.863990 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -196.566 Base-Backbone interact. energy: -0.203 local terms energy: -201.917614 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -50.364 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: 83 Temperature: 1.200000 Total energy: -622.881493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.881493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.543695 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -190.286 Base-Backbone interact. energy: 0.794 local terms energy: -184.252033 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -54.153 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -627.346144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.346144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.789670 (E_RNA) where: Base-Base interactions energy: -442.709 where: short stacking energy: -199.057 Base-Backbone interact. energy: 0.144 local terms energy: -185.224560 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -51.044 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: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -563.852241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.852241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.367527 (E_RNA) where: Base-Base interactions energy: -380.147 where: short stacking energy: -165.859 Base-Backbone interact. energy: 0.048 local terms energy: -185.269028 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -568.523680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.523680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.054713 (E_RNA) where: Base-Base interactions energy: -392.171 where: short stacking energy: -168.002 Base-Backbone interact. energy: -1.486 local terms energy: -175.397756 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -734.125088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.125088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.247934 (E_RNA) where: Base-Base interactions energy: -485.093 where: short stacking energy: -224.970 Base-Backbone interact. energy: 1.256 local terms energy: -250.410911 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -70.201 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -702.307676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.307676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.414786 (E_RNA) where: Base-Base interactions energy: -486.806 where: short stacking energy: -230.534 Base-Backbone interact. energy: 0.226 local terms energy: -215.834214 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -63.227 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: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -700.984423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.984423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.996221 (E_RNA) where: Base-Base interactions energy: -476.634 where: short stacking energy: -221.652 Base-Backbone interact. energy: -1.594 local terms energy: -223.768507 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -63.602 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: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -678.869891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.869891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.084385 (E_RNA) where: Base-Base interactions energy: -465.888 where: short stacking energy: -221.367 Base-Backbone interact. energy: -0.570 local terms energy: -212.626200 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -64.856 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: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -649.070300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.070300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.778930 (E_RNA) where: Base-Base interactions energy: -441.534 where: short stacking energy: -198.674 Base-Backbone interact. energy: -0.844 local terms energy: -207.401613 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -60.260 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: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -645.922584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.922584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.428024 (E_RNA) where: Base-Base interactions energy: -441.181 where: short stacking energy: -185.018 Base-Backbone interact. energy: -0.254 local terms energy: -205.992328 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -57.779 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: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -621.782495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.782495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.766146 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -200.805 Base-Backbone interact. energy: -0.263 local terms energy: -189.441305 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -619.120678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.120678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.742432 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -201.122 Base-Backbone interact. energy: 0.040 local terms energy: -193.079792 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -50.384 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: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -580.790572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.790572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.881113 (E_RNA) where: Base-Base interactions energy: -412.003 where: short stacking energy: -180.966 Base-Backbone interact. energy: 0.600 local terms energy: -170.478892 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -45.069 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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -576.924009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.924009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.761540 (E_RNA) where: Base-Base interactions energy: -407.956 where: short stacking energy: -177.005 Base-Backbone interact. energy: -0.101 local terms energy: -169.704525 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -741.345272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.345272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.408517 (E_RNA) where: Base-Base interactions energy: -501.807 where: short stacking energy: -239.063 Base-Backbone interact. energy: -0.007 local terms energy: -239.594195 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -75.057 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -707.060258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.060258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.527099 (E_RNA) where: Base-Base interactions energy: -473.701 where: short stacking energy: -226.965 Base-Backbone interact. energy: -0.288 local terms energy: -233.538247 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -69.840 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: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -694.807454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.807454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.060945 (E_RNA) where: Base-Base interactions energy: -479.522 where: short stacking energy: -215.365 Base-Backbone interact. energy: -1.003 local terms energy: -214.536198 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -681.573558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.573558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.028754 (E_RNA) where: Base-Base interactions energy: -470.859 where: short stacking energy: -218.167 Base-Backbone interact. energy: -0.409 local terms energy: -210.760907 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -61.050 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: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -661.668067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.668067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.922913 (E_RNA) where: Base-Base interactions energy: -463.455 where: short stacking energy: -215.688 Base-Backbone interact. energy: -1.251 local terms energy: -197.216238 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -61.405 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: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -630.077066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.077066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.266160 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -188.341 Base-Backbone interact. energy: -1.379 local terms energy: -191.277750 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -634.941688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.941688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.461494 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -196.193 Base-Backbone interact. energy: -1.000 local terms energy: -208.124493 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -57.242 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: 85 Temperature: 1.250000 Total energy: -619.694744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.694744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.572880 (E_RNA) where: Base-Base interactions energy: -429.410 where: short stacking energy: -190.713 Base-Backbone interact. energy: -0.037 local terms energy: -191.125004 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -53.035 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: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -575.968139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.968139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664763 (E_RNA) where: Base-Base interactions energy: -411.396 where: short stacking energy: -190.859 Base-Backbone interact. energy: 0.104 local terms energy: -168.372551 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -580.709242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286392 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -198.004 Base-Backbone interact. energy: -0.316 local terms energy: -177.644520 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -735.380439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.380439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.614879 (E_RNA) where: Base-Base interactions energy: -502.830 where: short stacking energy: -238.231 Base-Backbone interact. energy: -0.766 local terms energy: -232.018777 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -70.522 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -721.595298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.595298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.688760 (E_RNA) where: Base-Base interactions energy: -485.133 where: short stacking energy: -233.806 Base-Backbone interact. energy: -1.056 local terms energy: -235.499652 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -66.669 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: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -681.057335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.057335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.140289 (E_RNA) where: Base-Base interactions energy: -472.364 where: short stacking energy: -203.636 Base-Backbone interact. energy: -0.418 local terms energy: -208.357511 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -56.232 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -691.572665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.572665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.700393 (E_RNA) where: Base-Base interactions energy: -468.295 where: short stacking energy: -216.467 Base-Backbone interact. energy: -0.290 local terms energy: -223.116005 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -60.735 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: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -660.988100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.988100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.636671 (E_RNA) where: Base-Base interactions energy: -461.243 where: short stacking energy: -208.035 Base-Backbone interact. energy: -1.793 local terms energy: -198.600265 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -642.401827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.401827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.750222 (E_RNA) where: Base-Base interactions energy: -447.167 where: short stacking energy: -199.348 Base-Backbone interact. energy: 0.159 local terms energy: -195.741863 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -627.676228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.676228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.128850 (E_RNA) where: Base-Base interactions energy: -424.498 where: short stacking energy: -188.663 Base-Backbone interact. energy: -1.020 local terms energy: -202.610406 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -48.944 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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -590.797913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.797913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.397922 (E_RNA) where: Base-Base interactions energy: -420.299 where: short stacking energy: -179.997 Base-Backbone interact. energy: -0.496 local terms energy: -170.602913 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -44.611 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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -609.271992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.271992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.660547 (E_RNA) where: Base-Base interactions energy: -423.607 where: short stacking energy: -186.465 Base-Backbone interact. energy: 0.556 local terms energy: -188.609580 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 2.389 (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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -573.484506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.484506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.855743 (E_RNA) where: Base-Base interactions energy: -391.182 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.858 local terms energy: -181.815475 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -43.063 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: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -724.282070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.282070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.339985 (E_RNA) where: Base-Base interactions energy: -498.821 where: short stacking energy: -223.352 Base-Backbone interact. energy: -1.458 local terms energy: -224.060327 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -65.782 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -730.128462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.128462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.831273 (E_RNA) where: Base-Base interactions energy: -495.552 where: short stacking energy: -228.297 Base-Backbone interact. energy: -0.645 local terms energy: -234.634643 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -69.446 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: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -671.181388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.181388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.653393 (E_RNA) where: Base-Base interactions energy: -462.339 where: short stacking energy: -208.214 Base-Backbone interact. energy: -0.817 local terms energy: -208.496985 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -60.791 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: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -675.495897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.495897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.568451 (E_RNA) where: Base-Base interactions energy: -457.388 where: short stacking energy: -196.977 Base-Backbone interact. energy: -0.567 local terms energy: -217.613270 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -57.038 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -674.859071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.859071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.733578 (E_RNA) where: Base-Base interactions energy: -453.993 where: short stacking energy: -212.103 Base-Backbone interact. energy: -0.220 local terms energy: -221.520343 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -61.290 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -664.304109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.304109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.688127 (E_RNA) where: Base-Base interactions energy: -444.940 where: short stacking energy: -201.039 Base-Backbone interact. energy: -0.690 local terms energy: -219.057747 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -57.724 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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -605.731405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.731405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.946043 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -183.817 Base-Backbone interact. energy: -0.287 local terms energy: -193.949664 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -548.946807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.946807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.481454 (E_RNA) where: Base-Base interactions energy: -375.162 where: short stacking energy: -162.044 Base-Backbone interact. energy: 0.902 local terms energy: -175.221361 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -42.161 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: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -597.667616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.667616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.650966 (E_RNA) where: Base-Base interactions energy: -416.178 where: short stacking energy: -177.408 Base-Backbone interact. energy: -0.848 local terms energy: -181.625216 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -537.678573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.678573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.427548 (E_RNA) where: Base-Base interactions energy: -375.552 where: short stacking energy: -147.063 Base-Backbone interact. energy: -0.284 local terms energy: -162.591635 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -41.577 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: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -725.604494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.604494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.555575 (E_RNA) where: Base-Base interactions energy: -489.675 where: short stacking energy: -224.244 Base-Backbone interact. energy: -0.017 local terms energy: -236.862725 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -68.172 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -719.984004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.984004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.453801 (E_RNA) where: Base-Base interactions energy: -479.793 where: short stacking energy: -232.610 Base-Backbone interact. energy: -0.868 local terms energy: -239.793079 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -65.908 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -692.216473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.216473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.480197 (E_RNA) where: Base-Base interactions energy: -478.262 where: short stacking energy: -207.862 Base-Backbone interact. energy: -0.610 local terms energy: -213.608458 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -672.904890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.904890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.456126 (E_RNA) where: Base-Base interactions energy: -459.333 where: short stacking energy: -210.585 Base-Backbone interact. energy: -0.562 local terms energy: -213.561784 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -55.732 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: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -665.489312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.489312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.770733 (E_RNA) where: Base-Base interactions energy: -455.448 where: short stacking energy: -207.611 Base-Backbone interact. energy: -0.058 local terms energy: -210.264346 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -58.132 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: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -651.570833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.570833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.733643 (E_RNA) where: Base-Base interactions energy: -454.469 where: short stacking energy: -213.197 Base-Backbone interact. energy: -1.230 local terms energy: -196.033862 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -56.357 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -591.586549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.586549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.486441 (E_RNA) where: Base-Base interactions energy: -400.989 where: short stacking energy: -180.885 Base-Backbone interact. energy: 0.675 local terms energy: -192.172612 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -599.725945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.725945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587134 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -174.123 Base-Backbone interact. energy: -0.451 local terms energy: -191.327833 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -49.646 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: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -597.736410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.736410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.626601 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -184.517 Base-Backbone interact. energy: -0.580 local terms energy: -179.236593 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -584.790741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.790741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.889414 (E_RNA) where: Base-Base interactions energy: -405.241 where: short stacking energy: -177.786 Base-Backbone interact. energy: 0.882 local terms energy: -181.530502 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -719.228301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.228301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.984102 (E_RNA) where: Base-Base interactions energy: -485.619 where: short stacking energy: -247.633 Base-Backbone interact. energy: -0.006 local terms energy: -234.359180 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -66.736 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -709.366556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.366556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.812104 (E_RNA) where: Base-Base interactions energy: -489.925 where: short stacking energy: -224.840 Base-Backbone interact. energy: -0.146 local terms energy: -219.740902 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -66.116 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -694.510848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.510848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.807367 (E_RNA) where: Base-Base interactions energy: -478.197 where: short stacking energy: -224.142 Base-Backbone interact. energy: -0.117 local terms energy: -216.493898 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -64.284 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -673.195607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.195607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.346846 (E_RNA) where: Base-Base interactions energy: -463.039 where: short stacking energy: -207.009 Base-Backbone interact. energy: -0.421 local terms energy: -209.886839 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -56.797 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -652.245786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.245786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.342670 (E_RNA) where: Base-Base interactions energy: -449.820 where: short stacking energy: -203.590 Base-Backbone interact. energy: -0.478 local terms energy: -203.045115 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -56.248 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: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -654.989913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.989913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.109573 (E_RNA) where: Base-Base interactions energy: -450.257 where: short stacking energy: -202.178 Base-Backbone interact. energy: -1.649 local terms energy: -203.203431 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -55.203 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -631.442966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.442966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.432242 (E_RNA) where: Base-Base interactions energy: -445.412 where: short stacking energy: -198.212 Base-Backbone interact. energy: -0.500 local terms energy: -186.520138 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -597.090797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.090797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.013272 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -182.052 Base-Backbone interact. energy: 0.025 local terms energy: -187.900539 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -586.139198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.139198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.984065 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -172.302 Base-Backbone interact. energy: -1.318 local terms energy: -183.898186 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -52.402 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: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -587.287130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.287130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.349268 (E_RNA) where: Base-Base interactions energy: -408.816 where: short stacking energy: -193.338 Base-Backbone interact. energy: -0.373 local terms energy: -180.161108 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -723.448854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.448854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.777453 (E_RNA) where: Base-Base interactions energy: -490.344 where: short stacking energy: -235.743 Base-Backbone interact. energy: -1.712 local terms energy: -231.720890 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -62.793 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: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -707.836724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.836724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.283007 (E_RNA) where: Base-Base interactions energy: -483.560 where: short stacking energy: -215.383 Base-Backbone interact. energy: -0.826 local terms energy: -223.896983 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -694.517696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.517696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.966837 (E_RNA) where: Base-Base interactions energy: -478.784 where: short stacking energy: -222.390 Base-Backbone interact. energy: -0.291 local terms energy: -216.891188 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -663.798556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.798556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.009878 (E_RNA) where: Base-Base interactions energy: -465.657 where: short stacking energy: -212.476 Base-Backbone interact. energy: -0.280 local terms energy: -201.072985 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -649.106249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.106249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.858375 (E_RNA) where: Base-Base interactions energy: -445.515 where: short stacking energy: -193.772 Base-Backbone interact. energy: 0.738 local terms energy: -205.081262 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -54.149 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: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -641.840258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.840258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.280373 (E_RNA) where: Base-Base interactions energy: -444.118 where: short stacking energy: -192.843 Base-Backbone interact. energy: 0.050 local terms energy: -198.213235 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -651.858747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.858747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.991684 (E_RNA) where: Base-Base interactions energy: -444.718 where: short stacking energy: -200.227 Base-Backbone interact. energy: -0.338 local terms energy: -206.935376 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -613.525653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.525653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.678309 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -192.602 Base-Backbone interact. energy: -0.926 local terms energy: -185.095788 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -50.899 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: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -589.434759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.434759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.058162 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -188.303 Base-Backbone interact. energy: -1.448 local terms energy: -176.329603 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -590.524848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.524848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.397773 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -183.094 Base-Backbone interact. energy: -0.302 local terms energy: -182.922292 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -723.628122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.628122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.724484 (E_RNA) where: Base-Base interactions energy: -500.856 where: short stacking energy: -225.396 Base-Backbone interact. energy: -0.267 local terms energy: -222.601405 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -61.383 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -704.672679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.672679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.902767 (E_RNA) where: Base-Base interactions energy: -484.383 where: short stacking energy: -213.829 Base-Backbone interact. energy: -0.210 local terms energy: -220.310508 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -59.268 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: 91 Temperature: 1.000000 Total energy: -696.264193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.264193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.446618 (E_RNA) where: Base-Base interactions energy: -484.494 where: short stacking energy: -215.672 Base-Backbone interact. energy: -0.012 local terms energy: -211.941235 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -63.254 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -670.574838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.574838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.850934 (E_RNA) where: Base-Base interactions energy: -459.108 where: short stacking energy: -213.936 Base-Backbone interact. energy: 0.468 local terms energy: -212.210468 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -653.844759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.844759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.078621 (E_RNA) where: Base-Base interactions energy: -463.926 where: short stacking energy: -210.943 Base-Backbone interact. energy: -0.164 local terms energy: -189.988728 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -665.667934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.667934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.650274 (E_RNA) where: Base-Base interactions energy: -476.069 where: short stacking energy: -218.107 Base-Backbone interact. energy: -1.511 local terms energy: -189.070130 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -56.542 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: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -605.556191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.556191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.299542 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -190.619 Base-Backbone interact. energy: -0.297 local terms energy: -176.540212 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -46.764 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: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -608.307966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.307966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.857506 (E_RNA) where: Base-Base interactions energy: -430.534 where: short stacking energy: -197.821 Base-Backbone interact. energy: -0.117 local terms energy: -178.206564 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -50.350 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: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -571.062519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.062519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.369211 (E_RNA) where: Base-Base interactions energy: -414.922 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.610 local terms energy: -155.837209 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -44.649 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: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -601.237227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.237227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.196165 (E_RNA) where: Base-Base interactions energy: -414.942 where: short stacking energy: -182.743 Base-Backbone interact. energy: 0.358 local terms energy: -187.612810 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.729 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -723.814923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.814923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.913731 (E_RNA) where: Base-Base interactions energy: -497.077 where: short stacking energy: -244.878 Base-Backbone interact. energy: 0.311 local terms energy: -227.147828 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -69.472 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -695.656847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.656847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.772478 (E_RNA) where: Base-Base interactions energy: -481.231 where: short stacking energy: -223.833 Base-Backbone interact. energy: -0.010 local terms energy: -214.531078 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -66.038 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: 92 Temperature: 1.000000 Total energy: -713.668079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.668079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.961227 (E_RNA) where: Base-Base interactions energy: -472.516 where: short stacking energy: -231.353 Base-Backbone interact. energy: -0.008 local terms energy: -241.437110 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -71.162 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: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -699.801961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.801961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.785399 (E_RNA) where: Base-Base interactions energy: -467.757 where: short stacking energy: -207.421 Base-Backbone interact. energy: -0.005 local terms energy: -233.024055 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -67.003 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -657.073321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.073321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.464380 (E_RNA) where: Base-Base interactions energy: -446.258 where: short stacking energy: -205.836 Base-Backbone interact. energy: 0.622 local terms energy: -211.828329 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -60.007 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: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -639.728256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.728256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.088900 (E_RNA) where: Base-Base interactions energy: -445.546 where: short stacking energy: -197.509 Base-Backbone interact. energy: -0.055 local terms energy: -194.488069 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -59.397 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -623.021908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.021908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.951532 (E_RNA) where: Base-Base interactions energy: -441.607 where: short stacking energy: -196.928 Base-Backbone interact. energy: -0.257 local terms energy: -182.087279 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -625.568590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.568590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.869898 (E_RNA) where: Base-Base interactions energy: -428.536 where: short stacking energy: -183.985 Base-Backbone interact. energy: -0.623 local terms energy: -196.710885 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -613.151788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.151788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.849886 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -187.533 Base-Backbone interact. energy: -0.415 local terms energy: -194.932321 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -556.962036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.962036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.899888 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -174.626 Base-Backbone interact. energy: 0.135 local terms energy: -161.112886 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -734.385574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.385574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.599493 (E_RNA) where: Base-Base interactions energy: -496.764 where: short stacking energy: -230.460 Base-Backbone interact. energy: -1.306 local terms energy: -236.529868 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -67.818 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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -709.470243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.470243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.707357 (E_RNA) where: Base-Base interactions energy: -492.573 where: short stacking energy: -230.799 Base-Backbone interact. energy: -0.373 local terms energy: -216.761722 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -64.880 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -707.452364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.452364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.291164 (E_RNA) where: Base-Base interactions energy: -476.948 where: short stacking energy: -220.619 Base-Backbone interact. energy: -1.081 local terms energy: -230.262160 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -686.309453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.309453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.596699 (E_RNA) where: Base-Base interactions energy: -470.153 where: short stacking energy: -217.347 Base-Backbone interact. energy: 0.365 local terms energy: -216.808255 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -59.739 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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -657.436561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.436561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.146831 (E_RNA) where: Base-Base interactions energy: -447.354 where: short stacking energy: -199.861 Base-Backbone interact. energy: 0.439 local terms energy: -211.231510 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -60.505 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: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -660.144010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.144010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.649715 (E_RNA) where: Base-Base interactions energy: -455.285 where: short stacking energy: -203.711 Base-Backbone interact. energy: 2.531 local terms energy: -207.896341 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -60.564 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: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -609.414385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.414385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.906699 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -183.960 Base-Backbone interact. energy: -0.329 local terms energy: -184.498431 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -54.910 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: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -617.229630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.229630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.519597 (E_RNA) where: Base-Base interactions energy: -428.716 where: short stacking energy: -179.024 Base-Backbone interact. energy: -1.294 local terms energy: -187.509749 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -56.161 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: 93 Temperature: 1.300000 Total energy: -592.524769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.446878 (E_RNA) where: Base-Base interactions energy: -397.857 where: short stacking energy: -189.872 Base-Backbone interact. energy: 2.007 local terms energy: -197.596442 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -576.475880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.475880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.725720 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -174.917 Base-Backbone interact. energy: -0.751 local terms energy: -179.342420 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.443 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: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -729.297248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.297248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.364548 (E_RNA) where: Base-Base interactions energy: -505.106 where: short stacking energy: -237.741 Base-Backbone interact. energy: -0.063 local terms energy: -224.194776 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -71.054 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -714.626706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.626706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.843726 (E_RNA) where: Base-Base interactions energy: -493.646 where: short stacking energy: -236.878 Base-Backbone interact. energy: -0.853 local terms energy: -220.344711 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -68.993 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: 94 Temperature: 1.000000 Total energy: -688.673170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.673170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.895212 (E_RNA) where: Base-Base interactions energy: -473.858 where: short stacking energy: -194.826 Base-Backbone interact. energy: 0.174 local terms energy: -215.211468 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -53.898 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -667.017554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.017554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.438701 (E_RNA) where: Base-Base interactions energy: -448.972 where: short stacking energy: -199.388 Base-Backbone interact. energy: -1.157 local terms energy: -217.309239 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -58.028 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -658.223008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.223008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.373325 (E_RNA) where: Base-Base interactions energy: -462.408 where: short stacking energy: -206.539 Base-Backbone interact. energy: -0.217 local terms energy: -195.748224 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -58.056 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -630.168962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.168962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.054861 (E_RNA) where: Base-Base interactions energy: -422.056 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.274 local terms energy: -209.724729 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -632.838526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.838526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.741973 (E_RNA) where: Base-Base interactions energy: -440.759 where: short stacking energy: -199.050 Base-Backbone interact. energy: -0.036 local terms energy: -192.946865 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -57.395 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -607.368374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.368374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.883221 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.352 local terms energy: -192.812915 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -54.135 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -576.882263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364284 (E_RNA) where: Base-Base interactions energy: -392.125 where: short stacking energy: -171.897 Base-Backbone interact. energy: -1.508 local terms energy: -185.731114 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -579.630330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.630330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.951866 (E_RNA) where: Base-Base interactions energy: -386.207 where: short stacking energy: -166.929 Base-Backbone interact. energy: 0.114 local terms energy: -194.858627 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -714.107256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.107256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.201857 (E_RNA) where: Base-Base interactions energy: -488.105 where: short stacking energy: -216.433 Base-Backbone interact. energy: -0.188 local terms energy: -225.908257 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -63.075 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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -703.952719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.952719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.596237 (E_RNA) where: Base-Base interactions energy: -480.480 where: short stacking energy: -226.281 Base-Backbone interact. energy: -0.438 local terms energy: -223.678233 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -707.275949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.275949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.129690 (E_RNA) where: Base-Base interactions energy: -491.925 where: short stacking energy: -223.657 Base-Backbone interact. energy: -0.111 local terms energy: -216.094104 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -675.755419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.755419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.307915 (E_RNA) where: Base-Base interactions energy: -457.691 where: short stacking energy: -206.588 Base-Backbone interact. energy: -0.396 local terms energy: -218.221709 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -60.197 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -656.546232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.546232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.757342 (E_RNA) where: Base-Base interactions energy: -451.094 where: short stacking energy: -209.421 Base-Backbone interact. energy: -0.170 local terms energy: -205.493164 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -56.601 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: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -640.349801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.349801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.221667 (E_RNA) where: Base-Base interactions energy: -444.884 where: short stacking energy: -193.235 Base-Backbone interact. energy: 0.349 local terms energy: -196.686332 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -633.947742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.947742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.251632 (E_RNA) where: Base-Base interactions energy: -440.817 where: short stacking energy: -193.966 Base-Backbone interact. energy: -0.493 local terms energy: -192.941317 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -56.869 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -628.680431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.680431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.781751 (E_RNA) where: Base-Base interactions energy: -442.585 where: short stacking energy: -209.548 Base-Backbone interact. energy: -0.560 local terms energy: -186.635979 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -58.362 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: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -583.518439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.518439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.721686 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -183.654 Base-Backbone interact. energy: -0.960 local terms energy: -151.266553 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -585.133364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.133364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.618682 (E_RNA) where: Base-Base interactions energy: -399.715 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.199 local terms energy: -185.704425 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -720.576882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.576882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.126339 (E_RNA) where: Base-Base interactions energy: -488.598 where: short stacking energy: -224.557 Base-Backbone interact. energy: -2.234 local terms energy: -230.294024 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -64.031 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -710.518996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.518996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.414105 (E_RNA) where: Base-Base interactions energy: -484.316 where: short stacking energy: -224.075 Base-Backbone interact. energy: -1.379 local terms energy: -225.719214 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -62.532 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: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -708.611980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.611980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.053299 (E_RNA) where: Base-Base interactions energy: -480.330 where: short stacking energy: -214.414 Base-Backbone interact. energy: -0.002 local terms energy: -228.720853 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -67.694 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -679.009037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.009037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.096651 (E_RNA) where: Base-Base interactions energy: -465.890 where: short stacking energy: -209.303 Base-Backbone interact. energy: -0.182 local terms energy: -213.025464 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -62.164 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -657.180971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.180971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.544385 (E_RNA) where: Base-Base interactions energy: -455.210 where: short stacking energy: -215.676 Base-Backbone interact. energy: 0.403 local terms energy: -203.738064 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -58.517 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: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -642.138742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.138742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.999939 (E_RNA) where: Base-Base interactions energy: -432.668 where: short stacking energy: -196.760 Base-Backbone interact. energy: 1.222 local terms energy: -211.553371 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -54.748 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -644.075914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.075914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.329755 (E_RNA) where: Base-Base interactions energy: -459.309 where: short stacking energy: -211.245 Base-Backbone interact. energy: 0.638 local terms energy: -186.658286 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -612.478395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.478395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.160981 (E_RNA) where: Base-Base interactions energy: -436.522 where: short stacking energy: -198.265 Base-Backbone interact. energy: -0.825 local terms energy: -175.813553 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -56.060 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -599.507539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.507539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.822021 (E_RNA) where: Base-Base interactions energy: -415.582 where: short stacking energy: -188.551 Base-Backbone interact. energy: -0.310 local terms energy: -183.929806 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.637 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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -612.936017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.936017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.732377 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -197.266 Base-Backbone interact. energy: -0.647 local terms energy: -187.147591 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -54.449 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -733.460088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.460088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.570342 (E_RNA) where: Base-Base interactions energy: -495.276 where: short stacking energy: -221.582 Base-Backbone interact. energy: -0.184 local terms energy: -238.110152 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -726.911132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.911132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.116275 (E_RNA) where: Base-Base interactions energy: -509.454 where: short stacking energy: -227.142 Base-Backbone interact. energy: -1.106 local terms energy: -216.556842 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -67.912 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: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -694.325248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.325248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.768343 (E_RNA) where: Base-Base interactions energy: -495.655 where: short stacking energy: -228.890 Base-Backbone interact. energy: -0.255 local terms energy: -198.858787 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -57.329 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: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -691.567648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.567648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.066908 (E_RNA) where: Base-Base interactions energy: -486.987 where: short stacking energy: -229.574 Base-Backbone interact. energy: -0.178 local terms energy: -204.902152 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -63.993 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -668.257045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.257045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.881725 (E_RNA) where: Base-Base interactions energy: -455.683 where: short stacking energy: -213.236 Base-Backbone interact. energy: -1.119 local terms energy: -212.080164 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -58.589 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -638.881752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.881752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.205886 (E_RNA) where: Base-Base interactions energy: -445.940 where: short stacking energy: -202.598 Base-Backbone interact. energy: -0.148 local terms energy: -193.117539 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -59.823 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: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -617.976936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.976936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.710176 (E_RNA) where: Base-Base interactions energy: -428.805 where: short stacking energy: -192.893 Base-Backbone interact. energy: -0.756 local terms energy: -189.148497 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -56.948 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: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -620.408286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.408286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.814901 (E_RNA) where: Base-Base interactions energy: -433.603 where: short stacking energy: -194.291 Base-Backbone interact. energy: -0.426 local terms energy: -186.785811 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -572.112766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.112766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.151714 (E_RNA) where: Base-Base interactions energy: -401.266 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.808 local terms energy: -176.077784 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -551.224398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.224398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.312985 (E_RNA) where: Base-Base interactions energy: -380.130 where: short stacking energy: -171.580 Base-Backbone interact. energy: -1.012 local terms energy: -171.171542 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -725.842854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.842854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.136094 (E_RNA) where: Base-Base interactions energy: -499.042 where: short stacking energy: -223.927 Base-Backbone interact. energy: -0.972 local terms energy: -226.122074 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -723.704612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.704612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.927440 (E_RNA) where: Base-Base interactions energy: -499.578 where: short stacking energy: -235.872 Base-Backbone interact. energy: -0.137 local terms energy: -224.212829 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -706.061035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.061035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.149108 (E_RNA) where: Base-Base interactions energy: -480.448 where: short stacking energy: -221.510 Base-Backbone interact. energy: -0.820 local terms energy: -224.881189 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -61.162 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: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -689.775829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.775829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.131441 (E_RNA) where: Base-Base interactions energy: -482.965 where: short stacking energy: -227.951 Base-Backbone interact. energy: -0.264 local terms energy: -206.902698 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -68.829 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -660.901679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.901679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.021023 (E_RNA) where: Base-Base interactions energy: -455.369 where: short stacking energy: -192.445 Base-Backbone interact. energy: -1.066 local terms energy: -204.585922 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -56.462 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -648.090582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.090582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.438896 (E_RNA) where: Base-Base interactions energy: -441.456 where: short stacking energy: -201.771 Base-Backbone interact. energy: -1.114 local terms energy: -205.869217 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -56.448 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: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -633.764193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.764193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.749980 (E_RNA) where: Base-Base interactions energy: -445.527 where: short stacking energy: -204.434 Base-Backbone interact. energy: -0.045 local terms energy: -189.178065 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -56.008 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: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -638.711043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.711043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.070857 (E_RNA) where: Base-Base interactions energy: -454.133 where: short stacking energy: -210.115 Base-Backbone interact. energy: -0.382 local terms energy: -184.556035 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -60.316 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -615.864534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.864534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.329113 (E_RNA) where: Base-Base interactions energy: -423.971 where: short stacking energy: -176.833 Base-Backbone interact. energy: -0.495 local terms energy: -192.862607 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -575.410850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.410850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.957517 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -186.085 Base-Backbone interact. energy: 2.076 local terms energy: -168.595749 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -49.466 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: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -738.542161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.542161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.787720 (E_RNA) where: Base-Base interactions energy: -514.693 where: short stacking energy: -233.390 Base-Backbone interact. energy: -0.630 local terms energy: -223.464061 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -64.144 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -729.194271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.194271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.536800 (E_RNA) where: Base-Base interactions energy: -502.253 where: short stacking energy: -246.481 Base-Backbone interact. energy: -0.168 local terms energy: -227.115552 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -68.010 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: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -704.222641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.222641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.435077 (E_RNA) where: Base-Base interactions energy: -478.031 where: short stacking energy: -219.660 Base-Backbone interact. energy: -0.096 local terms energy: -226.308036 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -62.982 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: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -681.483029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.483029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.790805 (E_RNA) where: Base-Base interactions energy: -466.752 where: short stacking energy: -211.522 Base-Backbone interact. energy: -0.146 local terms energy: -214.892794 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -58.768 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: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -670.683911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.683911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.024612 (E_RNA) where: Base-Base interactions energy: -458.486 where: short stacking energy: -208.129 Base-Backbone interact. energy: -0.208 local terms energy: -212.330637 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -60.597 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: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -654.529590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.529590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.851883 (E_RNA) where: Base-Base interactions energy: -452.164 where: short stacking energy: -212.880 Base-Backbone interact. energy: -0.324 local terms energy: -202.364522 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -60.408 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: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -640.938919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.938919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.408587 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -187.212 Base-Backbone interact. energy: 0.178 local terms energy: -207.650787 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -611.499722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.499722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.248434 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -186.893 Base-Backbone interact. energy: -0.951 local terms energy: -184.584272 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -53.043 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -585.195419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.195419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.863229 (E_RNA) where: Base-Base interactions energy: -408.316 where: short stacking energy: -182.916 Base-Backbone interact. energy: -0.050 local terms energy: -177.497303 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -52.100 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: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -587.397370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.397370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.363180 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -177.732 Base-Backbone interact. energy: 1.462 local terms energy: -185.682885 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -742.542245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.542245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.968570 (E_RNA) where: Base-Base interactions energy: -496.047 where: short stacking energy: -230.423 Base-Backbone interact. energy: -1.495 local terms energy: -245.427036 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -63.857 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -717.815658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.815658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.179094 (E_RNA) where: Base-Base interactions energy: -489.039 where: short stacking energy: -239.674 Base-Backbone interact. energy: -0.880 local terms energy: -228.259662 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -68.572 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: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -693.384091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.384091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.312322 (E_RNA) where: Base-Base interactions energy: -474.185 where: short stacking energy: -211.555 Base-Backbone interact. energy: -0.349 local terms energy: -220.778155 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -64.048 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -670.416313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.416313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.371223 (E_RNA) where: Base-Base interactions energy: -473.756 where: short stacking energy: -221.461 Base-Backbone interact. energy: 0.117 local terms energy: -198.732749 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -655.749277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.749277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.015231 (E_RNA) where: Base-Base interactions energy: -453.781 where: short stacking energy: -207.451 Base-Backbone interact. energy: 1.336 local terms energy: -203.570010 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -59.397 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -633.752095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.752095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.415591 (E_RNA) where: Base-Base interactions energy: -439.983 where: short stacking energy: -191.227 Base-Backbone interact. energy: 0.630 local terms energy: -195.062561 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -56.622 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -615.132552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.132552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.616474 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -184.443 Base-Backbone interact. energy: -0.472 local terms energy: -190.402803 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -47.129 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: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -609.341388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.341388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.397985 (E_RNA) where: Base-Base interactions energy: -424.327 where: short stacking energy: -180.744 Base-Backbone interact. energy: -0.332 local terms energy: -185.738787 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -624.782193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.782193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.164672 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -194.517 Base-Backbone interact. energy: -0.572 local terms energy: -191.477861 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -57.235 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -584.281868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.281868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.595240 (E_RNA) where: Base-Base interactions energy: -409.675 where: short stacking energy: -172.289 Base-Backbone interact. energy: 0.166 local terms energy: -175.086184 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -44.793 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: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -731.418934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.418934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.631641 (E_RNA) where: Base-Base interactions energy: -500.581 where: short stacking energy: -233.100 Base-Backbone interact. energy: -1.011 local terms energy: -230.039687 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -66.910 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -728.675322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.675322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.972046 (E_RNA) where: Base-Base interactions energy: -490.907 where: short stacking energy: -232.004 Base-Backbone interact. energy: -0.211 local terms energy: -237.853879 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -68.530 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: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -677.966434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.966434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.208016 (E_RNA) where: Base-Base interactions energy: -470.046 where: short stacking energy: -208.944 Base-Backbone interact. energy: -1.171 local terms energy: -206.990400 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -668.477763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.477763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.992145 (E_RNA) where: Base-Base interactions energy: -457.362 where: short stacking energy: -214.706 Base-Backbone interact. energy: -0.153 local terms energy: -211.477331 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -59.055 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -674.079463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.079463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.052790 (E_RNA) where: Base-Base interactions energy: -468.865 where: short stacking energy: -215.017 Base-Backbone interact. energy: -0.675 local terms energy: -205.512774 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -61.197 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: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -629.699011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.699011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.331463 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -198.938 Base-Backbone interact. energy: -0.339 local terms energy: -199.263479 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -636.740079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.740079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.648567 (E_RNA) where: Base-Base interactions energy: -444.324 where: short stacking energy: -190.284 Base-Backbone interact. energy: 1.203 local terms energy: -194.528245 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -54.197 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -631.924878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.924878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.288248 (E_RNA) where: Base-Base interactions energy: -448.038 where: short stacking energy: -200.470 Base-Backbone interact. energy: -0.519 local terms energy: -184.731480 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -60.838 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: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -589.774242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.774242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.707407 (E_RNA) where: Base-Base interactions energy: -409.027 where: short stacking energy: -180.168 Base-Backbone interact. energy: -0.151 local terms energy: -181.529156 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -586.881290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.881290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.014817 (E_RNA) where: Base-Base interactions energy: -402.390 where: short stacking energy: -164.700 Base-Backbone interact. energy: 1.344 local terms energy: -186.968985 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -728.171866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.171866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.634792 (E_RNA) where: Base-Base interactions energy: -504.461 where: short stacking energy: -222.591 Base-Backbone interact. energy: 0.496 local terms energy: -224.669977 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -63.765 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -703.473523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.473523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.850897 (E_RNA) where: Base-Base interactions energy: -498.003 where: short stacking energy: -240.470 Base-Backbone interact. energy: -0.008 local terms energy: -205.839704 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -64.651 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -703.144454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.144454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.398511 (E_RNA) where: Base-Base interactions energy: -478.500 where: short stacking energy: -219.485 Base-Backbone interact. energy: -0.913 local terms energy: -223.985565 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -61.058 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -681.716016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.716016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.976965 (E_RNA) where: Base-Base interactions energy: -468.379 where: short stacking energy: -207.105 Base-Backbone interact. energy: -0.071 local terms energy: -213.526405 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -62.120 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: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -677.421316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.421316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.675257 (E_RNA) where: Base-Base interactions energy: -467.393 where: short stacking energy: -215.848 Base-Backbone interact. energy: -0.298 local terms energy: -209.984224 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -63.580 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -627.815040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.815040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.306174 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -187.011 Base-Backbone interact. energy: -1.177 local terms energy: -199.087856 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -654.182852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.182852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.704848 (E_RNA) where: Base-Base interactions energy: -452.806 where: short stacking energy: -204.830 Base-Backbone interact. energy: -0.379 local terms energy: -201.520126 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -625.022603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.022603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.301345 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -190.757 Base-Backbone interact. energy: -0.133 local terms energy: -200.486785 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -58.250 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: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -611.116522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.116522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.202323 (E_RNA) where: Base-Base interactions energy: -413.371 where: short stacking energy: -175.230 Base-Backbone interact. energy: -0.118 local terms energy: -198.713548 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -60.938 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: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -573.228575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.228575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.896354 (E_RNA) where: Base-Base interactions energy: -396.900 where: short stacking energy: -173.833 Base-Backbone interact. energy: -0.112 local terms energy: -176.884361 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -726.773645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.773645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.220250 (E_RNA) where: Base-Base interactions energy: -500.270 where: short stacking energy: -222.154 Base-Backbone interact. energy: -0.437 local terms energy: -226.513268 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -66.562 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -700.305084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.305084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.696691 (E_RNA) where: Base-Base interactions energy: -472.011 where: short stacking energy: -224.807 Base-Backbone interact. energy: -0.049 local terms energy: -228.636628 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -65.445 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -689.432435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.432435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.839097 (E_RNA) where: Base-Base interactions energy: -484.567 where: short stacking energy: -230.536 Base-Backbone interact. energy: 0.667 local terms energy: -205.939058 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -62.335 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: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -673.204932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.204932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.268238 (E_RNA) where: Base-Base interactions energy: -458.287 where: short stacking energy: -216.047 Base-Backbone interact. energy: -0.068 local terms energy: -214.913174 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -53.736 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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -667.031652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.031652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.236527 (E_RNA) where: Base-Base interactions energy: -461.094 where: short stacking energy: -213.851 Base-Backbone interact. energy: -0.759 local terms energy: -205.383005 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -58.908 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -637.658339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.658339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.413103 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -191.738 Base-Backbone interact. energy: -1.115 local terms energy: -211.439056 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -57.323 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -632.457987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.457987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.890403 (E_RNA) where: Base-Base interactions energy: -445.125 where: short stacking energy: -187.233 Base-Backbone interact. energy: -0.810 local terms energy: -186.955619 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -632.862808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.862808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.392313 (E_RNA) where: Base-Base interactions energy: -437.348 where: short stacking energy: -194.432 Base-Backbone interact. energy: 0.591 local terms energy: -196.635623 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -58.835 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: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -619.527768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.527768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.598511 (E_RNA) where: Base-Base interactions energy: -443.345 where: short stacking energy: -216.452 Base-Backbone interact. energy: -0.161 local terms energy: -177.092551 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -60.865 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: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -564.739106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.739106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.306360 (E_RNA) where: Base-Base interactions energy: -405.110 where: short stacking energy: -190.711 Base-Backbone interact. energy: -0.301 local terms energy: -159.895639 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -736.846225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.846225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.837795 (E_RNA) where: Base-Base interactions energy: -507.595 where: short stacking energy: -239.932 Base-Backbone interact. energy: -0.315 local terms energy: -229.928049 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -62.992 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: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -697.609328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.609328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.906531 (E_RNA) where: Base-Base interactions energy: -466.689 where: short stacking energy: -216.873 Base-Backbone interact. energy: -0.798 local terms energy: -230.420085 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -60.075 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -689.388511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.388511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.647751 (E_RNA) where: Base-Base interactions energy: -474.182 where: short stacking energy: -214.700 Base-Backbone interact. energy: 0.700 local terms energy: -216.165630 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -58.482 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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -665.097518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.097518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.716741 (E_RNA) where: Base-Base interactions energy: -463.670 where: short stacking energy: -214.824 Base-Backbone interact. energy: -0.121 local terms energy: -201.925324 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -50.384 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: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -665.828150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.828150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.302806 (E_RNA) where: Base-Base interactions energy: -454.270 where: short stacking energy: -207.224 Base-Backbone interact. energy: -1.291 local terms energy: -210.741751 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -648.512745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.512745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.015148 (E_RNA) where: Base-Base interactions energy: -454.199 where: short stacking energy: -200.029 Base-Backbone interact. energy: -0.037 local terms energy: -194.779064 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -63.910 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: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -642.118774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.118774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.623840 (E_RNA) where: Base-Base interactions energy: -441.945 where: short stacking energy: -192.701 Base-Backbone interact. energy: 0.410 local terms energy: -201.088884 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -58.063 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -619.180699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.180699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.778892 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -188.095 Base-Backbone interact. energy: -0.814 local terms energy: -190.644121 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -57.397 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: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -621.999457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.999457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.583190 (E_RNA) where: Base-Base interactions energy: -438.930 where: short stacking energy: -191.568 Base-Backbone interact. energy: -0.484 local terms energy: -183.169710 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -54.689 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -533.273420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.273420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.044166 (E_RNA) where: Base-Base interactions energy: -365.461 where: short stacking energy: -160.118 Base-Backbone interact. energy: 1.022 local terms energy: -169.604545 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -40.784 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: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -726.567560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.567560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.199888 (E_RNA) where: Base-Base interactions energy: -485.439 where: short stacking energy: -233.567 Base-Backbone interact. energy: -0.234 local terms energy: -241.526912 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -69.205 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: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -714.786932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.786932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.448418 (E_RNA) where: Base-Base interactions energy: -496.143 where: short stacking energy: -218.404 Base-Backbone interact. energy: -0.414 local terms energy: -218.891253 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -60.570 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -692.657206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.657206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.512532 (E_RNA) where: Base-Base interactions energy: -477.115 where: short stacking energy: -221.445 Base-Backbone interact. energy: -0.173 local terms energy: -216.223711 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -61.102 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -679.514592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.514592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.933320 (E_RNA) where: Base-Base interactions energy: -453.884 where: short stacking energy: -206.059 Base-Backbone interact. energy: -0.210 local terms energy: -225.840118 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -64.915 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -671.373553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.373553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.730135 (E_RNA) where: Base-Base interactions energy: -464.370 where: short stacking energy: -206.159 Base-Backbone interact. energy: 1.267 local terms energy: -208.626602 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -60.548 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -646.749515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.749515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.327613 (E_RNA) where: Base-Base interactions energy: -447.782 where: short stacking energy: -200.169 Base-Backbone interact. energy: -0.064 local terms energy: -199.481610 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -55.368 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -617.043007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.043007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.435237 (E_RNA) where: Base-Base interactions energy: -428.372 where: short stacking energy: -188.880 Base-Backbone interact. energy: 1.178 local terms energy: -190.241243 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -55.651 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -615.043652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.043652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.664449 (E_RNA) where: Base-Base interactions energy: -435.080 where: short stacking energy: -186.126 Base-Backbone interact. energy: 0.699 local terms energy: -181.283498 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -47.960 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: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -587.087555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.087555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.019276 (E_RNA) where: Base-Base interactions energy: -413.405 where: short stacking energy: -183.727 Base-Backbone interact. energy: -0.340 local terms energy: -174.273771 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -512.874853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.874853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.495499 (E_RNA) where: Base-Base interactions energy: -358.302 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.209 local terms energy: -155.984561 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -733.144943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.144943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.186610 (E_RNA) where: Base-Base interactions energy: -497.952 where: short stacking energy: -232.499 Base-Backbone interact. energy: -0.031 local terms energy: -235.203775 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -66.243 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -709.082268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.082268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.344163 (E_RNA) where: Base-Base interactions energy: -486.304 where: short stacking energy: -221.084 Base-Backbone interact. energy: -0.057 local terms energy: -222.983453 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -61.895 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -675.073726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.073726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.931003 (E_RNA) where: Base-Base interactions energy: -464.668 where: short stacking energy: -200.929 Base-Backbone interact. energy: -0.134 local terms energy: -211.128487 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -677.257836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.257836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.317730 (E_RNA) where: Base-Base interactions energy: -462.490 where: short stacking energy: -199.019 Base-Backbone interact. energy: -0.560 local terms energy: -215.267336 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -63.698 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -667.630501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.630501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.976966 (E_RNA) where: Base-Base interactions energy: -456.480 where: short stacking energy: -216.984 Base-Backbone interact. energy: -0.199 local terms energy: -212.298338 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -58.787 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -669.209438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.209438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.831359 (E_RNA) where: Base-Base interactions energy: -465.185 where: short stacking energy: -209.826 Base-Backbone interact. energy: -0.117 local terms energy: -204.529719 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -622.723936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.723936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.225637 (E_RNA) where: Base-Base interactions energy: -427.840 where: short stacking energy: -188.566 Base-Backbone interact. energy: -0.314 local terms energy: -195.071829 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -607.084490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.084490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.048313 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -193.396 Base-Backbone interact. energy: -0.227 local terms energy: -175.124694 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -594.686545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.686545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.699174 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -185.603 Base-Backbone interact. energy: 1.523 local terms energy: -185.022670 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -52.567 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -529.453892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.453892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.267052 (E_RNA) where: Base-Base interactions energy: -371.356 where: short stacking energy: -160.399 Base-Backbone interact. energy: -1.492 local terms energy: -159.418981 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -728.543945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.543945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.788028 (E_RNA) where: Base-Base interactions energy: -510.709 where: short stacking energy: -235.180 Base-Backbone interact. energy: 0.217 local terms energy: -218.296854 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -67.458 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: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -728.947492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.947492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.342307 (E_RNA) where: Base-Base interactions energy: -503.336 where: short stacking energy: -231.011 Base-Backbone interact. energy: -0.384 local terms energy: -225.621487 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -63.418 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -677.544438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.544438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.007130 (E_RNA) where: Base-Base interactions energy: -471.483 where: short stacking energy: -216.799 Base-Backbone interact. energy: 2.619 local terms energy: -209.143311 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -57.012 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -679.415086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.415086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.008496 (E_RNA) where: Base-Base interactions energy: -456.700 where: short stacking energy: -208.522 Base-Backbone interact. energy: -0.493 local terms energy: -222.814985 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -62.413 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -669.780325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.780325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.495523 (E_RNA) where: Base-Base interactions energy: -468.087 where: short stacking energy: -198.014 Base-Backbone interact. energy: -1.696 local terms energy: -200.712127 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -54.730 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: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -636.175298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.175298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.837726 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -194.344 Base-Backbone interact. energy: 0.007 local terms energy: -209.677914 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -57.776 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -641.907327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.907327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.095166 (E_RNA) where: Base-Base interactions energy: -448.094 where: short stacking energy: -202.036 Base-Backbone interact. energy: 1.980 local terms energy: -196.981260 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -611.091978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.091978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.244816 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -186.823 Base-Backbone interact. energy: 2.297 local terms energy: -186.726730 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -597.719099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.719099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.117632 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -180.831 Base-Backbone interact. energy: -0.533 local terms energy: -188.989982 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -54.272 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -573.180444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.180444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.040785 (E_RNA) where: Base-Base interactions energy: -389.643 where: short stacking energy: -163.496 Base-Backbone interact. energy: -1.155 local terms energy: -183.242533 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -49.174 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: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -733.578031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.578031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.798085 (E_RNA) where: Base-Base interactions energy: -507.811 where: short stacking energy: -237.846 Base-Backbone interact. energy: -0.784 local terms energy: -225.203617 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -68.145 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -720.434418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.434418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.761167 (E_RNA) where: Base-Base interactions energy: -485.852 where: short stacking energy: -216.795 Base-Backbone interact. energy: -0.526 local terms energy: -234.383296 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -64.898 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -693.826611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.826611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.944222 (E_RNA) where: Base-Base interactions energy: -479.947 where: short stacking energy: -217.834 Base-Backbone interact. energy: -0.009 local terms energy: -213.988470 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -67.911 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: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -678.088704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.088704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.657724 (E_RNA) where: Base-Base interactions energy: -450.195 where: short stacking energy: -213.126 Base-Backbone interact. energy: 2.391 local terms energy: -230.853689 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -66.916 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: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -658.740028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.740028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.505952 (E_RNA) where: Base-Base interactions energy: -450.049 where: short stacking energy: -211.827 Base-Backbone interact. energy: -1.259 local terms energy: -208.198177 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -64.430 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: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -633.144741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.144741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.201758 (E_RNA) where: Base-Base interactions energy: -447.460 where: short stacking energy: -195.360 Base-Backbone interact. energy: 0.017 local terms energy: -186.758315 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -56.390 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: 108 Temperature: 1.200000 Total energy: -624.564599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.564599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.087270 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -185.815 Base-Backbone interact. energy: -0.068 local terms energy: -199.384787 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -53.982 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -620.125388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.125388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.018306 (E_RNA) where: Base-Base interactions energy: -421.401 where: short stacking energy: -183.241 Base-Backbone interact. energy: -0.011 local terms energy: -199.606199 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -56.317 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: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -582.714074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.714074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.802156 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.812 local terms energy: -173.748184 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -557.104100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.104100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.526164 (E_RNA) where: Base-Base interactions energy: -401.540 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.071 local terms energy: -155.915322 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -42.361 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: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -738.683982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.683982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.942379 (E_RNA) where: Base-Base interactions energy: -499.041 where: short stacking energy: -231.591 Base-Backbone interact. energy: -0.004 local terms energy: -239.897142 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -64.798 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: 109 Temperature: 0.950000 Total energy: -699.092086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.092086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.537350 (E_RNA) where: Base-Base interactions energy: -465.518 where: short stacking energy: -221.422 Base-Backbone interact. energy: -0.878 local terms energy: -233.140977 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -66.075 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -705.490186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.490186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.034426 (E_RNA) where: Base-Base interactions energy: -483.627 where: short stacking energy: -223.752 Base-Backbone interact. energy: 0.883 local terms energy: -223.290537 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -63.652 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: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -677.417087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.417087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.856528 (E_RNA) where: Base-Base interactions energy: -475.683 where: short stacking energy: -207.732 Base-Backbone interact. energy: -0.746 local terms energy: -201.427558 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -52.997 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: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -659.420889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.420889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.692169 (E_RNA) where: Base-Base interactions energy: -454.295 where: short stacking energy: -198.977 Base-Backbone interact. energy: -1.121 local terms energy: -204.275910 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -60.302 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -647.516887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.516887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.297051 (E_RNA) where: Base-Base interactions energy: -434.634 where: short stacking energy: -188.558 Base-Backbone interact. energy: -0.430 local terms energy: -213.232274 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -58.133 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -611.971302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.971302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.394245 (E_RNA) where: Base-Base interactions energy: -425.495 where: short stacking energy: -187.787 Base-Backbone interact. energy: -0.092 local terms energy: -186.806888 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -612.954972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.954972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.043596 (E_RNA) where: Base-Base interactions energy: -420.141 where: short stacking energy: -188.682 Base-Backbone interact. energy: -0.529 local terms energy: -193.373911 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -54.799 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: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -571.155841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.155841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.553784 (E_RNA) where: Base-Base interactions energy: -409.773 where: short stacking energy: -168.598 Base-Backbone interact. energy: -1.214 local terms energy: -160.566442 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -539.621357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.621357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.690205 (E_RNA) where: Base-Base interactions energy: -365.061 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.805 local terms energy: -180.823848 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -728.226264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.226264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.537441 (E_RNA) where: Base-Base interactions energy: -506.390 where: short stacking energy: -239.211 Base-Backbone interact. energy: -0.005 local terms energy: -222.143124 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -68.596 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -710.581697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.581697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.662253 (E_RNA) where: Base-Base interactions energy: -492.758 where: short stacking energy: -224.627 Base-Backbone interact. energy: 0.524 local terms energy: -218.428215 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -67.859 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -722.879833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.879833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.955171 (E_RNA) where: Base-Base interactions energy: -492.867 where: short stacking energy: -221.539 Base-Backbone interact. energy: -0.063 local terms energy: -230.025626 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -67.213 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: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -675.297467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.297467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.720907 (E_RNA) where: Base-Base interactions energy: -465.917 where: short stacking energy: -203.920 Base-Backbone interact. energy: -0.458 local terms energy: -209.346166 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -59.961 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: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -659.776522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.776522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.159446 (E_RNA) where: Base-Base interactions energy: -447.027 where: short stacking energy: -194.244 Base-Backbone interact. energy: -1.508 local terms energy: -211.624100 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -62.297 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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -640.940057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.940057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.693585 (E_RNA) where: Base-Base interactions energy: -443.773 where: short stacking energy: -198.001 Base-Backbone interact. energy: -0.406 local terms energy: -197.515186 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -54.262 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -637.323982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.323982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.937007 (E_RNA) where: Base-Base interactions energy: -434.572 where: short stacking energy: -197.921 Base-Backbone interact. energy: -0.697 local terms energy: -202.667581 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -61.821 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -630.861577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.861577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.570018 (E_RNA) where: Base-Base interactions energy: -434.955 where: short stacking energy: -185.187 Base-Backbone interact. energy: 0.464 local terms energy: -197.079201 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -51.996 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: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -559.495980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.644756 (E_RNA) where: Base-Base interactions energy: -391.259 where: short stacking energy: -173.946 Base-Backbone interact. energy: -0.143 local terms energy: -169.242542 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -545.564718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.564718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.317654 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -175.841 Base-Backbone interact. energy: -0.684 local terms energy: -162.357050 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -46.162 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: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -719.846349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.846349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.234466 (E_RNA) where: Base-Base interactions energy: -495.938 where: short stacking energy: -235.696 Base-Backbone interact. energy: 0.879 local terms energy: -225.175121 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -711.892923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.892923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.395170 (E_RNA) where: Base-Base interactions energy: -479.921 where: short stacking energy: -218.999 Base-Backbone interact. energy: -0.799 local terms energy: -231.675999 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -62.913 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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -708.286006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.286006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.745441 (E_RNA) where: Base-Base interactions energy: -487.963 where: short stacking energy: -218.619 Base-Backbone interact. energy: -0.536 local terms energy: -220.246079 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -671.434509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.434509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.046253 (E_RNA) where: Base-Base interactions energy: -468.929 where: short stacking energy: -210.499 Base-Backbone interact. energy: -0.348 local terms energy: -202.768876 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -62.369 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -666.116039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.116039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.415376 (E_RNA) where: Base-Base interactions energy: -463.210 where: short stacking energy: -214.992 Base-Backbone interact. energy: -0.433 local terms energy: -202.771834 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -57.596 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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -648.784967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.784967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.141038 (E_RNA) where: Base-Base interactions energy: -439.080 where: short stacking energy: -203.296 Base-Backbone interact. energy: -0.023 local terms energy: -210.038637 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -57.301 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -671.556676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.556676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.494421 (E_RNA) where: Base-Base interactions energy: -461.229 where: short stacking energy: -225.871 Base-Backbone interact. energy: -0.057 local terms energy: -212.207789 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -610.249486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.249486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.255743 (E_RNA) where: Base-Base interactions energy: -399.925 where: short stacking energy: -184.543 Base-Backbone interact. energy: -0.353 local terms energy: -212.976894 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: 3.006 (S_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: 111 Temperature: 1.300000 Total energy: -560.129542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.129542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.551881 (E_RNA) where: Base-Base interactions energy: -395.579 where: short stacking energy: -170.948 Base-Backbone interact. energy: 0.896 local terms energy: -165.869634 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -564.538137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.538137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.568265 (E_RNA) where: Base-Base interactions energy: -390.164 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.756 local terms energy: -176.648252 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -718.907443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.907443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.187702 (E_RNA) where: Base-Base interactions energy: -497.143 where: short stacking energy: -233.116 Base-Backbone interact. energy: -0.024 local terms energy: -222.020770 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -64.751 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: 112 Temperature: 0.950000 Total energy: -711.097583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.097583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.234357 (E_RNA) where: Base-Base interactions energy: -489.397 where: short stacking energy: -218.742 Base-Backbone interact. energy: -1.074 local terms energy: -220.764165 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -59.847 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: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -697.732046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.732046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.023898 (E_RNA) where: Base-Base interactions energy: -479.622 where: short stacking energy: -223.749 Base-Backbone interact. energy: -0.375 local terms energy: -218.026882 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -62.539 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: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -710.740696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.740696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.132642 (E_RNA) where: Base-Base interactions energy: -498.051 where: short stacking energy: -231.852 Base-Backbone interact. energy: -0.220 local terms energy: -213.862104 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -63.037 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -661.241104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.241104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.489105 (E_RNA) where: Base-Base interactions energy: -452.283 where: short stacking energy: -203.408 Base-Backbone interact. energy: 0.002 local terms energy: -209.207962 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -62.074 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -659.327784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.327784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.817597 (E_RNA) where: Base-Base interactions energy: -466.165 where: short stacking energy: -202.653 Base-Backbone interact. energy: -0.739 local terms energy: -192.913698 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -53.410 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: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -646.397960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.397960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.233140 (E_RNA) where: Base-Base interactions energy: -436.714 where: short stacking energy: -189.096 Base-Backbone interact. energy: 0.697 local terms energy: -211.215923 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -54.465 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -626.905801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.905801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.250328 (E_RNA) where: Base-Base interactions energy: -439.045 where: short stacking energy: -196.968 Base-Backbone interact. energy: -0.975 local terms energy: -188.230802 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -52.509 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: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -592.923905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.923905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.489577 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -181.542 Base-Backbone interact. energy: -0.240 local terms energy: -177.525036 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -552.588463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.588463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.729312 (E_RNA) where: Base-Base interactions energy: -371.570 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.337 local terms energy: -181.822383 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -47.487 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: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -718.790635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.790635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.156402 (E_RNA) where: Base-Base interactions energy: -492.358 where: short stacking energy: -232.569 Base-Backbone interact. energy: -0.923 local terms energy: -225.875907 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -69.365 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -731.100513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.100513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.336999 (E_RNA) where: Base-Base interactions energy: -490.560 where: short stacking energy: -236.936 Base-Backbone interact. energy: -0.763 local terms energy: -240.014174 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -66.938 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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -690.792306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.792306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.296542 (E_RNA) where: Base-Base interactions energy: -474.630 where: short stacking energy: -216.641 Base-Backbone interact. energy: -1.271 local terms energy: -215.396084 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -59.060 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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -676.686088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.686088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.012075 (E_RNA) where: Base-Base interactions energy: -478.950 where: short stacking energy: -217.671 Base-Backbone interact. energy: -0.900 local terms energy: -197.162211 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -53.798 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: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -685.008887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.008887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.407536 (E_RNA) where: Base-Base interactions energy: -456.005 where: short stacking energy: -202.371 Base-Backbone interact. energy: -0.710 local terms energy: -228.692139 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -62.889 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: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -648.981197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.981197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.801529 (E_RNA) where: Base-Base interactions energy: -443.976 where: short stacking energy: -198.150 Base-Backbone interact. energy: -0.187 local terms energy: -205.637990 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -641.916889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.916889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.305457 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -194.159 Base-Backbone interact. energy: 0.973 local terms energy: -199.552423 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -53.802 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: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -596.724556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.724556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.410676 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -178.144 Base-Backbone interact. energy: -0.510 local terms energy: -183.847062 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -615.337762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.337762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.047817 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -190.660 Base-Backbone interact. energy: 0.066 local terms energy: -187.782188 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -53.744 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -569.821957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.821957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.585068 (E_RNA) where: Base-Base interactions energy: -379.741 where: short stacking energy: -179.886 Base-Backbone interact. energy: -0.471 local terms energy: -193.373596 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -711.782686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.782686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.872632 (E_RNA) where: Base-Base interactions energy: -497.474 where: short stacking energy: -233.802 Base-Backbone interact. energy: 1.091 local terms energy: -215.489410 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -63.955 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: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -705.046479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.046479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.558257 (E_RNA) where: Base-Base interactions energy: -485.279 where: short stacking energy: -214.915 Base-Backbone interact. energy: -0.073 local terms energy: -220.206549 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -696.993753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.993753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.710577 (E_RNA) where: Base-Base interactions energy: -482.755 where: short stacking energy: -223.016 Base-Backbone interact. energy: -1.273 local terms energy: -213.681769 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -64.526 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -669.875486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.875486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.244935 (E_RNA) where: Base-Base interactions energy: -459.419 where: short stacking energy: -202.868 Base-Backbone interact. energy: -1.595 local terms energy: -209.230812 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -58.164 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -655.896402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.896402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.851585 (E_RNA) where: Base-Base interactions energy: -449.402 where: short stacking energy: -207.650 Base-Backbone interact. energy: 0.333 local terms energy: -207.782257 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -59.410 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: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -651.502543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.502543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.186727 (E_RNA) where: Base-Base interactions energy: -454.916 where: short stacking energy: -212.441 Base-Backbone interact. energy: -1.772 local terms energy: -195.499030 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -62.376 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: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -615.008113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.008113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.422543 (E_RNA) where: Base-Base interactions energy: -422.822 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.470 local terms energy: -192.130250 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -50.963 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: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -607.317812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.317812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.150288 (E_RNA) where: Base-Base interactions energy: -417.241 where: short stacking energy: -184.098 Base-Backbone interact. energy: -0.167 local terms energy: -190.742375 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -594.545850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.545850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.419214 (E_RNA) where: Base-Base interactions energy: -418.313 where: short stacking energy: -174.441 Base-Backbone interact. energy: 0.244 local terms energy: -177.350297 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -567.136336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.136336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.992102 (E_RNA) where: Base-Base interactions energy: -390.905 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.090 local terms energy: -176.997008 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -39.022 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: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -707.510789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.510789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.637302 (E_RNA) where: Base-Base interactions energy: -487.760 where: short stacking energy: -224.083 Base-Backbone interact. energy: -0.910 local terms energy: -218.967514 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -63.586 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: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -711.077574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.077574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.248896 (E_RNA) where: Base-Base interactions energy: -493.735 where: short stacking energy: -228.808 Base-Backbone interact. energy: -0.199 local terms energy: -217.315640 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -62.801 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -701.549700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.549700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.347254 (E_RNA) where: Base-Base interactions energy: -474.308 where: short stacking energy: -217.076 Base-Backbone interact. energy: -1.162 local terms energy: -226.878019 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -65.402 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: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -661.672325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.672325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.653653 (E_RNA) where: Base-Base interactions energy: -464.202 where: short stacking energy: -209.970 Base-Backbone interact. energy: -0.538 local terms energy: -198.913702 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -60.091 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -655.936326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.936326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.116186 (E_RNA) where: Base-Base interactions energy: -447.212 where: short stacking energy: -186.531 Base-Backbone interact. energy: 1.591 local terms energy: -210.495133 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -656.323892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.323892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.263931 (E_RNA) where: Base-Base interactions energy: -447.840 where: short stacking energy: -198.678 Base-Backbone interact. energy: -0.410 local terms energy: -209.014444 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -57.436 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: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -634.070000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.070000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.607664 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -202.433 Base-Backbone interact. energy: -1.448 local terms energy: -195.636518 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -53.251 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: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -629.415108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.415108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.555806 (E_RNA) where: Base-Base interactions energy: -431.930 where: short stacking energy: -208.170 Base-Backbone interact. energy: -0.285 local terms energy: -198.341227 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -60.957 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -605.566990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.566990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.295403 (E_RNA) where: Base-Base interactions energy: -412.421 where: short stacking energy: -175.295 Base-Backbone interact. energy: -1.317 local terms energy: -192.557681 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -588.021192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.021192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.931176 (E_RNA) where: Base-Base interactions energy: -401.687 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.159 local terms energy: -187.084950 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -54.444 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -731.914831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.914831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.260976 (E_RNA) where: Base-Base interactions energy: -503.951 where: short stacking energy: -237.815 Base-Backbone interact. energy: -0.510 local terms energy: -227.800637 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -66.606 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -693.921527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.921527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.271094 (E_RNA) where: Base-Base interactions energy: -472.510 where: short stacking energy: -223.853 Base-Backbone interact. energy: 0.541 local terms energy: -222.301521 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -63.291 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: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -695.716388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.716388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.132007 (E_RNA) where: Base-Base interactions energy: -471.866 where: short stacking energy: -219.170 Base-Backbone interact. energy: -0.854 local terms energy: -223.412038 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -65.184 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: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -689.501749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.501749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.861291 (E_RNA) where: Base-Base interactions energy: -478.315 where: short stacking energy: -209.669 Base-Backbone interact. energy: -1.082 local terms energy: -210.464442 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -62.411 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: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -669.274942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.274942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.703032 (E_RNA) where: Base-Base interactions energy: -462.916 where: short stacking energy: -215.239 Base-Backbone interact. energy: -0.290 local terms energy: -206.496136 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -59.332 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -647.934633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.934633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.384461 (E_RNA) where: Base-Base interactions energy: -454.623 where: short stacking energy: -197.276 Base-Backbone interact. energy: 2.344 local terms energy: -196.105519 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -52.271 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: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -641.293729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.293729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.080493 (E_RNA) where: Base-Base interactions energy: -440.083 where: short stacking energy: -194.509 Base-Backbone interact. energy: -0.106 local terms energy: -201.890829 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -612.233997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.233997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.426333 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -196.386 Base-Backbone interact. energy: -0.950 local terms energy: -175.812662 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -576.342724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.514082 (E_RNA) where: Base-Base interactions energy: -401.513 where: short stacking energy: -175.008 Base-Backbone interact. energy: 0.961 local terms energy: -176.962624 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -564.714834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122933 (E_RNA) where: Base-Base interactions energy: -401.732 where: short stacking energy: -175.943 Base-Backbone interact. energy: -0.224 local terms energy: -164.167826 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -737.330930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.330930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.650086 (E_RNA) where: Base-Base interactions energy: -501.130 where: short stacking energy: -233.868 Base-Backbone interact. energy: -0.003 local terms energy: -236.516996 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -69.143 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -692.199689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.199689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.694341 (E_RNA) where: Base-Base interactions energy: -478.504 where: short stacking energy: -218.354 Base-Backbone interact. energy: -2.122 local terms energy: -212.067871 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -61.835 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -693.813616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.813616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.581999 (E_RNA) where: Base-Base interactions energy: -484.770 where: short stacking energy: -220.472 Base-Backbone interact. energy: -0.086 local terms energy: -209.726363 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -688.552943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.552943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.220430 (E_RNA) where: Base-Base interactions energy: -482.372 where: short stacking energy: -226.244 Base-Backbone interact. energy: 0.833 local terms energy: -207.681027 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -62.486 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -666.036059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.036059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.736495 (E_RNA) where: Base-Base interactions energy: -453.310 where: short stacking energy: -199.211 Base-Backbone interact. energy: -0.126 local terms energy: -213.300716 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -63.097 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -651.682955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.682955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.040367 (E_RNA) where: Base-Base interactions energy: -463.685 where: short stacking energy: -210.946 Base-Backbone interact. energy: -0.362 local terms energy: -187.992479 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -54.258 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -639.984659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.984659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.923097 (E_RNA) where: Base-Base interactions energy: -429.895 where: short stacking energy: -198.703 Base-Backbone interact. energy: -1.036 local terms energy: -209.992117 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -58.088 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -632.221067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.221067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.605504 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -195.958 Base-Backbone interact. energy: -1.432 local terms energy: -198.846259 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -51.816 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: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -582.884730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.884730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.671449 (E_RNA) where: Base-Base interactions energy: -412.483 where: short stacking energy: -177.732 Base-Backbone interact. energy: 0.873 local terms energy: -172.062168 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -565.910629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.910629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.064057 (E_RNA) where: Base-Base interactions energy: -388.088 where: short stacking energy: -170.290 Base-Backbone interact. energy: 0.818 local terms energy: -179.794564 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -47.017 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: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -734.534596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.534596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.809948 (E_RNA) where: Base-Base interactions energy: -508.520 where: short stacking energy: -232.245 Base-Backbone interact. energy: -0.417 local terms energy: -225.872960 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -64.210 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: 118 Temperature: 0.950000 Total energy: -705.979222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.979222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.279180 (E_RNA) where: Base-Base interactions energy: -488.433 where: short stacking energy: -224.018 Base-Backbone interact. energy: 0.159 local terms energy: -218.005634 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -65.093 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: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -701.809655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.809655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.069098 (E_RNA) where: Base-Base interactions energy: -476.988 where: short stacking energy: -222.972 Base-Backbone interact. energy: -0.966 local terms energy: -224.114877 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -66.569 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: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -686.802803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.802803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.143334 (E_RNA) where: Base-Base interactions energy: -466.066 where: short stacking energy: -211.159 Base-Backbone interact. energy: -0.139 local terms energy: -220.938115 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -671.100927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.100927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.661589 (E_RNA) where: Base-Base interactions energy: -461.116 where: short stacking energy: -213.358 Base-Backbone interact. energy: -0.266 local terms energy: -210.279642 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -59.716 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -651.519797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.519797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.692096 (E_RNA) where: Base-Base interactions energy: -446.140 where: short stacking energy: -204.081 Base-Backbone interact. energy: -0.494 local terms energy: -206.057983 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -60.473 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -631.468455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.468455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.742741 (E_RNA) where: Base-Base interactions energy: -445.022 where: short stacking energy: -199.411 Base-Backbone interact. energy: 1.217 local terms energy: -187.937836 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -54.997 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: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -607.740252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.740252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.842871 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -191.512 Base-Backbone interact. energy: -0.419 local terms energy: -185.735827 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -52.847 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -561.725391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.725391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.818401 (E_RNA) where: Base-Base interactions energy: -381.093 where: short stacking energy: -174.750 Base-Backbone interact. energy: -0.347 local terms energy: -182.378319 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -579.423228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.423228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068996 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -176.398 Base-Backbone interact. energy: 0.848 local terms energy: -169.340794 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -43.157 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: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -732.673519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.673519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.971636 (E_RNA) where: Base-Base interactions energy: -501.124 where: short stacking energy: -236.421 Base-Backbone interact. energy: -0.062 local terms energy: -231.785458 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -66.888 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: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -725.141978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.141978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.524320 (E_RNA) where: Base-Base interactions energy: -496.829 where: short stacking energy: -228.944 Base-Backbone interact. energy: -1.093 local terms energy: -227.601824 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -695.774594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.774594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.776824 (E_RNA) where: Base-Base interactions energy: -483.203 where: short stacking energy: -222.430 Base-Backbone interact. energy: -1.227 local terms energy: -212.347148 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -61.527 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: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -678.001797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.001797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.467659 (E_RNA) where: Base-Base interactions energy: -458.389 where: short stacking energy: -199.000 Base-Backbone interact. energy: -1.673 local terms energy: -218.405443 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -55.714 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: 119 Temperature: 1.100000 Total energy: -652.620393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.620393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.156956 (E_RNA) where: Base-Base interactions energy: -455.145 where: short stacking energy: -205.537 Base-Backbone interact. energy: -1.633 local terms energy: -196.378969 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -61.191 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -632.773745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.773745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.138894 (E_RNA) where: Base-Base interactions energy: -445.181 where: short stacking energy: -203.031 Base-Backbone interact. energy: -0.884 local terms energy: -187.073896 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -58.807 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -608.883234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.883234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.235868 (E_RNA) where: Base-Base interactions energy: -420.878 where: short stacking energy: -170.237 Base-Backbone interact. energy: 0.305 local terms energy: -188.662953 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -610.009429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.009429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.227714 (E_RNA) where: Base-Base interactions energy: -424.716 where: short stacking energy: -185.630 Base-Backbone interact. energy: -0.071 local terms energy: -186.441027 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -57.342 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: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -575.520682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.520682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.707885 (E_RNA) where: Base-Base interactions energy: -387.366 where: short stacking energy: -167.555 Base-Backbone interact. energy: 0.110 local terms energy: -189.451748 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -560.902397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.902397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.884164 (E_RNA) where: Base-Base interactions energy: -382.627 where: short stacking energy: -173.641 Base-Backbone interact. energy: 0.409 local terms energy: -179.666670 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -47.964 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: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -734.511005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.511005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.025871 (E_RNA) where: Base-Base interactions energy: -504.123 where: short stacking energy: -227.931 Base-Backbone interact. energy: -0.300 local terms energy: -230.603832 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -63.477 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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -725.954218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.954218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.585915 (E_RNA) where: Base-Base interactions energy: -502.720 where: short stacking energy: -236.955 Base-Backbone interact. energy: 0.895 local terms energy: -224.760470 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -66.674 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -682.716791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.716791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.081455 (E_RNA) where: Base-Base interactions energy: -476.736 where: short stacking energy: -202.784 Base-Backbone interact. energy: -0.498 local terms energy: -205.847375 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -675.494743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.494743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.068739 (E_RNA) where: Base-Base interactions energy: -467.192 where: short stacking energy: -215.360 Base-Backbone interact. energy: -0.163 local terms energy: -208.713894 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -60.467 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -659.358028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.358028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.686000 (E_RNA) where: Base-Base interactions energy: -456.278 where: short stacking energy: -207.526 Base-Backbone interact. energy: -0.980 local terms energy: -202.427522 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -54.259 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -650.662098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.662098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.030710 (E_RNA) where: Base-Base interactions energy: -448.732 where: short stacking energy: -198.766 Base-Backbone interact. energy: -0.493 local terms energy: -201.805029 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -60.370 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: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -620.356829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.356829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.628991 (E_RNA) where: Base-Base interactions energy: -416.976 where: short stacking energy: -193.786 Base-Backbone interact. energy: -0.122 local terms energy: -205.530588 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -55.979 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -643.601803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.601803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.772560 (E_RNA) where: Base-Base interactions energy: -446.185 where: short stacking energy: -191.386 Base-Backbone interact. energy: -0.054 local terms energy: -197.534049 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -58.205 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: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -602.501529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.501529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.971563 (E_RNA) where: Base-Base interactions energy: -412.845 where: short stacking energy: -187.802 Base-Backbone interact. energy: 0.445 local terms energy: -190.572126 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -54.455 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: 120 Temperature: 1.350000 Total energy: -550.481698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.481698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.668843 (E_RNA) where: Base-Base interactions energy: -374.241 where: short stacking energy: -164.060 Base-Backbone interact. energy: 1.119 local terms energy: -178.546477 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -736.181646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.181646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.382406 (E_RNA) where: Base-Base interactions energy: -508.242 where: short stacking energy: -227.542 Base-Backbone interact. energy: -0.702 local terms energy: -227.438976 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -64.445 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: 121 Temperature: 0.950000 Total energy: -710.916148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.916148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.658550 (E_RNA) where: Base-Base interactions energy: -485.029 where: short stacking energy: -225.077 Base-Backbone interact. energy: -0.876 local terms energy: -225.752993 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -65.203 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -682.569949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.569949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.239838 (E_RNA) where: Base-Base interactions energy: -465.461 where: short stacking energy: -200.899 Base-Backbone interact. energy: -1.245 local terms energy: -216.533566 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -61.573 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: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -682.840704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.840704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.110930 (E_RNA) where: Base-Base interactions energy: -466.183 where: short stacking energy: -215.377 Base-Backbone interact. energy: -0.408 local terms energy: -216.520487 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -65.922 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: 121 Temperature: 1.100000 Total energy: -663.565716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.565716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.137793 (E_RNA) where: Base-Base interactions energy: -455.684 where: short stacking energy: -207.080 Base-Backbone interact. energy: -0.706 local terms energy: -207.747437 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -60.702 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -643.655685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.655685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.745765 (E_RNA) where: Base-Base interactions energy: -462.865 where: short stacking energy: -201.976 Base-Backbone interact. energy: 0.044 local terms energy: -182.924740 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -628.325926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.325926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.926628 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -196.615 Base-Backbone interact. energy: -0.500 local terms energy: -202.838527 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -54.597 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -596.025325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.025325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.466764 (E_RNA) where: Base-Base interactions energy: -411.318 where: short stacking energy: -190.732 Base-Backbone interact. energy: -1.006 local terms energy: -184.142197 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -55.553 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: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -594.154183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.154183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.625498 (E_RNA) where: Base-Base interactions energy: -404.248 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.226 local terms energy: -190.151518 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -566.810211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.810211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.302832 (E_RNA) where: Base-Base interactions energy: -396.627 where: short stacking energy: -178.343 Base-Backbone interact. energy: 2.015 local terms energy: -173.690841 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -738.172521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.172521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.342540 (E_RNA) where: Base-Base interactions energy: -513.098 where: short stacking energy: -237.551 Base-Backbone interact. energy: -0.496 local terms energy: -224.747947 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -64.417 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -721.718056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.718056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.741426 (E_RNA) where: Base-Base interactions energy: -496.362 where: short stacking energy: -231.493 Base-Backbone interact. energy: -0.181 local terms energy: -225.198515 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -64.778 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: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -693.153463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.153463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.384882 (E_RNA) where: Base-Base interactions energy: -477.195 where: short stacking energy: -217.003 Base-Backbone interact. energy: -0.725 local terms energy: -215.464407 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -59.513 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: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -665.027736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.027736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.499797 (E_RNA) where: Base-Base interactions energy: -453.100 where: short stacking energy: -205.537 Base-Backbone interact. energy: 0.458 local terms energy: -212.857616 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -58.365 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -665.898359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.898359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.192936 (E_RNA) where: Base-Base interactions energy: -453.096 where: short stacking energy: -200.214 Base-Backbone interact. energy: -0.825 local terms energy: -212.272546 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -641.267423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.267423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.510310 (E_RNA) where: Base-Base interactions energy: -436.965 where: short stacking energy: -193.505 Base-Backbone interact. energy: -0.451 local terms energy: -205.094565 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -56.404 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: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -614.060554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.060554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.284615 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -185.732 Base-Backbone interact. energy: 0.620 local terms energy: -173.840392 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -604.159412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.159412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.088323 (E_RNA) where: Base-Base interactions energy: -434.818 where: short stacking energy: -180.261 Base-Backbone interact. energy: -1.357 local terms energy: -168.913487 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -48.082 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: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -602.480139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.480139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.773521 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -181.917 Base-Backbone interact. energy: -0.476 local terms energy: -195.908536 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -573.268033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.268033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.761110 (E_RNA) where: Base-Base interactions energy: -394.692 where: short stacking energy: -180.990 Base-Backbone interact. energy: 1.124 local terms energy: -180.192409 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -725.561202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.561202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.869863 (E_RNA) where: Base-Base interactions energy: -508.887 where: short stacking energy: -235.853 Base-Backbone interact. energy: 3.740 local terms energy: -220.722576 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -65.533 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: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -706.810978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.810978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.118375 (E_RNA) where: Base-Base interactions energy: -483.519 where: short stacking energy: -225.632 Base-Backbone interact. energy: -0.963 local terms energy: -222.636751 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -62.709 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -701.189623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.189623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.199522 (E_RNA) where: Base-Base interactions energy: -486.251 where: short stacking energy: -214.082 Base-Backbone interact. energy: -0.416 local terms energy: -214.532386 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -60.721 Dist. restrs. and SS energy: 0.010 (S_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: 123 Temperature: 1.050000 Total energy: -688.177517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.177517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.971301 (E_RNA) where: Base-Base interactions energy: -483.639 where: short stacking energy: -210.778 Base-Backbone interact. energy: 0.036 local terms energy: -205.367609 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -58.441 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -674.759367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.759367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.077478 (E_RNA) where: Base-Base interactions energy: -468.358 where: short stacking energy: -203.839 Base-Backbone interact. energy: -0.664 local terms energy: -206.055381 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -61.807 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: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -668.013101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.013101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.457421 (E_RNA) where: Base-Base interactions energy: -463.930 where: short stacking energy: -204.970 Base-Backbone interact. energy: -0.336 local terms energy: -204.191492 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -58.918 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: 123 Temperature: 1.200000 Total energy: -627.472020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.472020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.622485 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -184.245 Base-Backbone interact. energy: 0.036 local terms energy: -203.631795 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -602.714011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.714011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.445970 (E_RNA) where: Base-Base interactions energy: -422.431 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.855 local terms energy: -180.160372 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -585.017229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.017229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.511272 (E_RNA) where: Base-Base interactions energy: -416.538 where: short stacking energy: -182.210 Base-Backbone interact. energy: -0.936 local terms energy: -168.037689 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -50.223 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: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -568.467584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.467584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.877053 (E_RNA) where: Base-Base interactions energy: -404.756 where: short stacking energy: -180.107 Base-Backbone interact. energy: -0.068 local terms energy: -165.053519 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -755.087569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.087569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.579760 (E_RNA) where: Base-Base interactions energy: -521.989 where: short stacking energy: -228.337 Base-Backbone interact. energy: 0.241 local terms energy: -233.832183 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -65.701 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -719.346591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.346591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.748098 (E_RNA) where: Base-Base interactions energy: -490.061 where: short stacking energy: -219.043 Base-Backbone interact. energy: -0.174 local terms energy: -229.513244 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -65.252 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: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -697.182655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.182655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.622727 (E_RNA) where: Base-Base interactions energy: -492.857 where: short stacking energy: -227.842 Base-Backbone interact. energy: -0.466 local terms energy: -204.299200 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -686.619532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.619532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.851460 (E_RNA) where: Base-Base interactions energy: -474.750 where: short stacking energy: -215.031 Base-Backbone interact. energy: -0.738 local terms energy: -211.363682 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -60.913 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -661.002587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.002587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.144698 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -196.393 Base-Backbone interact. energy: -0.028 local terms energy: -220.849649 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -59.460 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -635.981633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.981633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.510312 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -189.880 Base-Backbone interact. energy: 1.038 local terms energy: -202.305272 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -52.466 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -624.895116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.895116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.150633 (E_RNA) where: Base-Base interactions energy: -433.132 where: short stacking energy: -178.929 Base-Backbone interact. energy: 3.692 local terms energy: -195.710422 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -592.600643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.600643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.047605 (E_RNA) where: Base-Base interactions energy: -409.880 where: short stacking energy: -176.924 Base-Backbone interact. energy: 0.041 local terms energy: -183.208663 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -598.819940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.819940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.424026 (E_RNA) where: Base-Base interactions energy: -408.530 where: short stacking energy: -185.810 Base-Backbone interact. energy: -0.086 local terms energy: -190.807525 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -48.012 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: 124 Temperature: 1.350000 Total energy: -587.090642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.090642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.349102 (E_RNA) where: Base-Base interactions energy: -417.325 where: short stacking energy: -181.750 Base-Backbone interact. energy: -0.256 local terms energy: -169.768442 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -46.504 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: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -743.110369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.110369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.162063 (E_RNA) where: Base-Base interactions energy: -518.599 where: short stacking energy: -223.314 Base-Backbone interact. energy: -0.091 local terms energy: -224.471914 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -57.931 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -709.582028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.582028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.910431 (E_RNA) where: Base-Base interactions energy: -474.603 where: short stacking energy: -214.800 Base-Backbone interact. energy: -0.064 local terms energy: -235.242874 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -63.043 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -701.014613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.014613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.827473 (E_RNA) where: Base-Base interactions energy: -470.315 where: short stacking energy: -228.935 Base-Backbone interact. energy: -1.056 local terms energy: -230.456661 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -68.672 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -670.622619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.622619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.818657 (E_RNA) where: Base-Base interactions energy: -450.901 where: short stacking energy: -202.090 Base-Backbone interact. energy: -0.784 local terms energy: -219.132712 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -58.269 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -651.064230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.064230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.687967 (E_RNA) where: Base-Base interactions energy: -445.337 where: short stacking energy: -209.378 Base-Backbone interact. energy: 2.275 local terms energy: -208.626752 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -56.090 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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -628.072835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.072835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.339940 (E_RNA) where: Base-Base interactions energy: -444.610 where: short stacking energy: -205.882 Base-Backbone interact. energy: -1.065 local terms energy: -182.665209 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -56.509 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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -632.219646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.219646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.053968 (E_RNA) where: Base-Base interactions energy: -439.611 where: short stacking energy: -195.368 Base-Backbone interact. energy: -0.707 local terms energy: -192.735768 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -54.638 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: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -595.422110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.422110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.783473 (E_RNA) where: Base-Base interactions energy: -410.849 where: short stacking energy: -184.966 Base-Backbone interact. energy: -0.144 local terms energy: -184.790733 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -574.616685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.616685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.113719 (E_RNA) where: Base-Base interactions energy: -395.903 where: short stacking energy: -188.862 Base-Backbone interact. energy: 0.170 local terms energy: -182.380108 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -54.660 Dist. restrs. and SS energy: 3.497 (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: 125 Temperature: 1.350000 Total energy: -590.018788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.018788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.416236 (E_RNA) where: Base-Base interactions energy: -415.668 where: short stacking energy: -186.387 Base-Backbone interact. energy: 2.587 local terms energy: -177.335339 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -741.326634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.326634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.749921 (E_RNA) where: Base-Base interactions energy: -506.477 where: short stacking energy: -231.539 Base-Backbone interact. energy: -0.370 local terms energy: -234.903047 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -68.132 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: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -719.547867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.547867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.761287 (E_RNA) where: Base-Base interactions energy: -490.036 where: short stacking energy: -231.048 Base-Backbone interact. energy: -0.012 local terms energy: -229.713509 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -62.908 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -687.544319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.544319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.955575 (E_RNA) where: Base-Base interactions energy: -476.999 where: short stacking energy: -217.065 Base-Backbone interact. energy: -0.296 local terms energy: -210.660037 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -680.144072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.144072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.972263 (E_RNA) where: Base-Base interactions energy: -458.170 where: short stacking energy: -210.053 Base-Backbone interact. energy: -1.773 local terms energy: -221.029423 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -66.737 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -658.036620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.036620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.752679 (E_RNA) where: Base-Base interactions energy: -474.563 where: short stacking energy: -215.799 Base-Backbone interact. energy: -0.600 local terms energy: -183.590347 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -55.682 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: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -658.990068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.990068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.237534 (E_RNA) where: Base-Base interactions energy: -457.566 where: short stacking energy: -215.854 Base-Backbone interact. energy: 0.207 local terms energy: -201.877910 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -58.454 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: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -631.028203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.028203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.805119 (E_RNA) where: Base-Base interactions energy: -445.514 where: short stacking energy: -203.724 Base-Backbone interact. energy: -0.501 local terms energy: -185.790148 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -54.165 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -617.656675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.656675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.619822 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -188.746 Base-Backbone interact. energy: -0.542 local terms energy: -192.417013 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -57.815 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: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -597.121830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.121830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.326658 (E_RNA) where: Base-Base interactions energy: -416.788 where: short stacking energy: -179.142 Base-Backbone interact. energy: -0.386 local terms energy: -181.152038 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -49.717 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: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -570.666623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.666623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.424023 (E_RNA) where: Base-Base interactions energy: -393.387 where: short stacking energy: -163.966 Base-Backbone interact. energy: 0.660 local terms energy: -179.697155 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 1.757 (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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -742.809684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.809684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.105171 (E_RNA) where: Base-Base interactions energy: -519.990 where: short stacking energy: -222.643 Base-Backbone interact. energy: -0.135 local terms energy: -222.980191 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -54.666 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -703.584102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.584102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.110857 (E_RNA) where: Base-Base interactions energy: -476.371 where: short stacking energy: -216.324 Base-Backbone interact. energy: -0.733 local terms energy: -227.007328 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -695.541630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.541630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.125933 (E_RNA) where: Base-Base interactions energy: -479.462 where: short stacking energy: -218.944 Base-Backbone interact. energy: 0.263 local terms energy: -216.926434 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -68.174 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -677.267012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.267012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.196411 (E_RNA) where: Base-Base interactions energy: -466.732 where: short stacking energy: -213.082 Base-Backbone interact. energy: -0.317 local terms energy: -211.147439 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -62.801 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -662.002484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.002484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.915967 (E_RNA) where: Base-Base interactions energy: -453.403 where: short stacking energy: -216.962 Base-Backbone interact. energy: -0.769 local terms energy: -208.744456 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -61.170 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: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -627.428295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.428295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.668414 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -186.736 Base-Backbone interact. energy: -0.044 local terms energy: -190.263368 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -644.749291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.749291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.181436 (E_RNA) where: Base-Base interactions energy: -451.752 where: short stacking energy: -186.381 Base-Backbone interact. energy: -0.272 local terms energy: -193.158214 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -639.726235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.726235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.762752 (E_RNA) where: Base-Base interactions energy: -430.334 where: short stacking energy: -185.050 Base-Backbone interact. energy: -0.849 local terms energy: -209.580036 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -55.356 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: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -595.620107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.620107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.532718 (E_RNA) where: Base-Base interactions energy: -412.850 where: short stacking energy: -178.402 Base-Backbone interact. energy: -0.254 local terms energy: -183.428368 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -49.281 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: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -585.320630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.320630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.414029 (E_RNA) where: Base-Base interactions energy: -409.859 where: short stacking energy: -184.816 Base-Backbone interact. energy: -0.700 local terms energy: -174.855379 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -59.172 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -725.036658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.036658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.287383 (E_RNA) where: Base-Base interactions energy: -486.389 where: short stacking energy: -228.698 Base-Backbone interact. energy: -1.037 local terms energy: -237.861448 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -69.758 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: 128 Temperature: 0.950000 Total energy: -724.475249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.475249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.872016 (E_RNA) where: Base-Base interactions energy: -502.893 where: short stacking energy: -223.487 Base-Backbone interact. energy: -1.154 local terms energy: -220.824787 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -691.320618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.320618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.869589 (E_RNA) where: Base-Base interactions energy: -483.471 where: short stacking energy: -224.777 Base-Backbone interact. energy: -1.069 local terms energy: -207.328858 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -60.854 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: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -679.131382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.131382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.569159 (E_RNA) where: Base-Base interactions energy: -475.499 where: short stacking energy: -223.474 Base-Backbone interact. energy: 1.169 local terms energy: -205.239987 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -63.338 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: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -674.101369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.101369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.109324 (E_RNA) where: Base-Base interactions energy: -461.204 where: short stacking energy: -201.061 Base-Backbone interact. energy: 0.085 local terms energy: -212.990203 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -55.290 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: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -651.520580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.520580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.634995 (E_RNA) where: Base-Base interactions energy: -459.730 where: short stacking energy: -222.735 Base-Backbone interact. energy: -0.427 local terms energy: -191.478466 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -57.116 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -635.519793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.519793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.266591 (E_RNA) where: Base-Base interactions energy: -449.596 where: short stacking energy: -202.450 Base-Backbone interact. energy: -2.124 local terms energy: -184.546555 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -625.873325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.873325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.544645 (E_RNA) where: Base-Base interactions energy: -440.624 where: short stacking energy: -195.959 Base-Backbone interact. energy: -0.054 local terms energy: -185.866658 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -56.827 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: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -593.886110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.886110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.666005 (E_RNA) where: Base-Base interactions energy: -399.841 where: short stacking energy: -177.248 Base-Backbone interact. energy: 0.961 local terms energy: -195.785388 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -564.646177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.646177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.254831 (E_RNA) where: Base-Base interactions energy: -406.730 where: short stacking energy: -169.653 Base-Backbone interact. energy: 1.261 local terms energy: -159.786723 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -729.110907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.110907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.487632 (E_RNA) where: Base-Base interactions energy: -493.430 where: short stacking energy: -231.900 Base-Backbone interact. energy: -0.803 local terms energy: -235.255078 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -69.559 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -716.042966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.042966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.527252 (E_RNA) where: Base-Base interactions energy: -487.853 where: short stacking energy: -230.040 Base-Backbone interact. energy: -1.155 local terms energy: -227.519135 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -62.132 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -711.095391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.095391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.211429 (E_RNA) where: Base-Base interactions energy: -494.410 where: short stacking energy: -214.507 Base-Backbone interact. energy: -0.177 local terms energy: -216.623971 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -63.778 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -689.601980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.601980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.383709 (E_RNA) where: Base-Base interactions energy: -470.906 where: short stacking energy: -221.996 Base-Backbone interact. energy: -0.383 local terms energy: -219.094979 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -643.583149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.583149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.983150 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -185.734 Base-Backbone interact. energy: -0.279 local terms energy: -213.605949 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -53.666 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: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -636.209373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.209373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.746987 (E_RNA) where: Base-Base interactions energy: -448.503 where: short stacking energy: -203.378 Base-Backbone interact. energy: -0.286 local terms energy: -187.958182 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -52.622 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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -635.518156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.518156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.202538 (E_RNA) where: Base-Base interactions energy: -451.500 where: short stacking energy: -206.099 Base-Backbone interact. energy: 0.528 local terms energy: -185.230542 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -598.172393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.172393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.172870 (E_RNA) where: Base-Base interactions energy: -417.544 where: short stacking energy: -184.992 Base-Backbone interact. energy: 0.197 local terms energy: -181.826154 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -52.846 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: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -601.070078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.070078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.854399 (E_RNA) where: Base-Base interactions energy: -419.622 where: short stacking energy: -175.524 Base-Backbone interact. energy: -0.962 local terms energy: -181.270411 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.858 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: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -545.052635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.052635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.243544 (E_RNA) where: Base-Base interactions energy: -379.770 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.419 local terms energy: -166.054820 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -724.001419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.001419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.242411 (E_RNA) where: Base-Base interactions energy: -497.416 where: short stacking energy: -235.860 Base-Backbone interact. energy: 0.154 local terms energy: -226.979874 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -62.313 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -718.509270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.509270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.162614 (E_RNA) where: Base-Base interactions energy: -484.427 where: short stacking energy: -222.363 Base-Backbone interact. energy: 0.235 local terms energy: -234.970544 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -66.291 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -684.839885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.839885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.351137 (E_RNA) where: Base-Base interactions energy: -473.730 where: short stacking energy: -229.232 Base-Backbone interact. energy: -0.926 local terms energy: -210.694737 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -61.237 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -693.951588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.951588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.665777 (E_RNA) where: Base-Base interactions energy: -487.596 where: short stacking energy: -210.795 Base-Backbone interact. energy: -1.297 local terms energy: -205.772686 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -60.446 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -668.438205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.438205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.867936 (E_RNA) where: Base-Base interactions energy: -449.572 where: short stacking energy: -204.239 Base-Backbone interact. energy: -0.316 local terms energy: -218.980085 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -63.969 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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -616.428205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.428205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.266199 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -183.678 Base-Backbone interact. energy: -0.720 local terms energy: -188.287706 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -630.798574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.798574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.351127 (E_RNA) where: Base-Base interactions energy: -433.161 where: short stacking energy: -196.715 Base-Backbone interact. energy: 0.094 local terms energy: -198.284280 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -60.216 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: 130 Temperature: 1.250000 Total energy: -595.526183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.972825 (E_RNA) where: Base-Base interactions energy: -401.215 where: short stacking energy: -176.814 Base-Backbone interact. energy: -1.340 local terms energy: -193.417864 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -598.542217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.542217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.534874 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -185.812 Base-Backbone interact. energy: 2.359 local terms energy: -179.912387 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -51.379 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: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -548.805992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.805992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.300958 (E_RNA) where: Base-Base interactions energy: -379.445 where: short stacking energy: -167.622 Base-Backbone interact. energy: 2.497 local terms energy: -172.352601 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -44.591 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: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -724.414279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.414279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.761904 (E_RNA) where: Base-Base interactions energy: -502.780 where: short stacking energy: -238.022 Base-Backbone interact. energy: -0.678 local terms energy: -221.303987 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -64.366 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: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -706.652456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.652456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.967580 (E_RNA) where: Base-Base interactions energy: -485.560 where: short stacking energy: -220.793 Base-Backbone interact. energy: -0.981 local terms energy: -220.426359 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -60.469 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: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -698.944148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.944148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.257605 (E_RNA) where: Base-Base interactions energy: -479.673 where: short stacking energy: -219.873 Base-Backbone interact. energy: -0.651 local terms energy: -218.933949 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -63.310 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -678.453648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.453648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.703161 (E_RNA) where: Base-Base interactions energy: -475.966 where: short stacking energy: -206.395 Base-Backbone interact. energy: -0.495 local terms energy: -202.241667 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -61.356 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: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -674.869217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.004285 (E_RNA) where: Base-Base interactions energy: -469.265 where: short stacking energy: -213.279 Base-Backbone interact. energy: -0.003 local terms energy: -205.736759 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -62.577 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: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -650.763907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.763907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.019464 (E_RNA) where: Base-Base interactions energy: -451.304 where: short stacking energy: -207.534 Base-Backbone interact. energy: -0.577 local terms energy: -199.138202 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -619.467868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.467868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.118724 (E_RNA) where: Base-Base interactions energy: -434.593 where: short stacking energy: -192.036 Base-Backbone interact. energy: 0.261 local terms energy: -185.785974 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -59.264 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: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -614.985580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.985580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.536734 (E_RNA) where: Base-Base interactions energy: -440.235 where: short stacking energy: -191.459 Base-Backbone interact. energy: 1.138 local terms energy: -176.438979 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -49.032 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: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -566.864002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.864002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.596430 (E_RNA) where: Base-Base interactions energy: -388.350 where: short stacking energy: -168.549 Base-Backbone interact. energy: 1.154 local terms energy: -180.400553 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -46.517 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: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -554.626200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.626200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.522323 (E_RNA) where: Base-Base interactions energy: -393.482 where: short stacking energy: -162.916 Base-Backbone interact. energy: 0.242 local terms energy: -162.282226 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -43.978 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: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -726.417999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.417999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.587966 (E_RNA) where: Base-Base interactions energy: -499.530 where: short stacking energy: -241.102 Base-Backbone interact. energy: -0.530 local terms energy: -226.528140 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -66.854 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -692.778831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.778831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.107490 (E_RNA) where: Base-Base interactions energy: -469.136 where: short stacking energy: -219.451 Base-Backbone interact. energy: -0.268 local terms energy: -223.703735 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -61.027 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -699.165103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.165103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.015032 (E_RNA) where: Base-Base interactions energy: -483.041 where: short stacking energy: -213.096 Base-Backbone interact. energy: -0.430 local terms energy: -216.544403 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -683.889908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.889908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.185545 (E_RNA) where: Base-Base interactions energy: -478.756 where: short stacking energy: -219.001 Base-Backbone interact. energy: 0.121 local terms energy: -205.550787 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -54.635 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -678.090327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.090327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.425050 (E_RNA) where: Base-Base interactions energy: -468.342 where: short stacking energy: -221.286 Base-Backbone interact. energy: -0.039 local terms energy: -210.043875 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -649.796088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.796088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.671994 (E_RNA) where: Base-Base interactions energy: -445.193 where: short stacking energy: -190.962 Base-Backbone interact. energy: -0.686 local terms energy: -204.792349 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -626.143323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.143323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.680999 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -185.574 Base-Backbone interact. energy: -0.469 local terms energy: -194.130046 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -52.398 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: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -606.905495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.905495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.731550 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -184.948 Base-Backbone interact. energy: 1.124 local terms energy: -188.319640 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -51.730 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: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -577.627077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.627077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.164190 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -183.418 Base-Backbone interact. energy: 4.430 local terms energy: -183.502855 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -546.293351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.293351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.427649 (E_RNA) where: Base-Base interactions energy: -374.986 where: short stacking energy: -170.387 Base-Backbone interact. energy: 0.049 local terms energy: -173.489782 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -47.028 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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -726.695830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.695830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.934363 (E_RNA) where: Base-Base interactions energy: -495.889 where: short stacking energy: -227.675 Base-Backbone interact. energy: -0.656 local terms energy: -230.389838 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -69.131 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -708.833746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.833746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.100210 (E_RNA) where: Base-Base interactions energy: -476.195 where: short stacking energy: -213.317 Base-Backbone interact. energy: -0.760 local terms energy: -232.144461 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -62.808 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: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -674.137386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.137386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.499992 (E_RNA) where: Base-Base interactions energy: -465.482 where: short stacking energy: -197.252 Base-Backbone interact. energy: -0.112 local terms energy: -208.905092 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -51.383 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: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -692.533578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.533578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.724329 (E_RNA) where: Base-Base interactions energy: -470.407 where: short stacking energy: -213.851 Base-Backbone interact. energy: 0.869 local terms energy: -223.186548 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -61.084 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: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -668.552838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.552838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.673401 (E_RNA) where: Base-Base interactions energy: -452.686 where: short stacking energy: -191.630 Base-Backbone interact. energy: -0.970 local terms energy: -215.017554 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -673.874992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.874992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.519814 (E_RNA) where: Base-Base interactions energy: -460.195 where: short stacking energy: -223.674 Base-Backbone interact. energy: -0.158 local terms energy: -214.166432 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -65.087 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -632.810080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.810080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.151488 (E_RNA) where: Base-Base interactions energy: -431.070 where: short stacking energy: -193.464 Base-Backbone interact. energy: -0.319 local terms energy: -202.762995 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -58.521 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: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -610.602090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.602090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.195688 (E_RNA) where: Base-Base interactions energy: -415.843 where: short stacking energy: -172.198 Base-Backbone interact. energy: 1.731 local terms energy: -197.083719 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -53.988 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -566.501508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.501508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.045033 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -171.079 Base-Backbone interact. energy: 0.408 local terms energy: -168.280515 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -47.366 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: 133 Temperature: 1.350000 Total energy: -590.527621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.527621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.268890 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -179.607 Base-Backbone interact. energy: 0.906 local terms energy: -172.772441 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -729.882917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.882917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.964766 (E_RNA) where: Base-Base interactions energy: -489.351 where: short stacking energy: -227.019 Base-Backbone interact. energy: -0.019 local terms energy: -240.594430 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -69.183 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: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -716.301634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.301634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.715772 (E_RNA) where: Base-Base interactions energy: -493.583 where: short stacking energy: -210.979 Base-Backbone interact. energy: -0.023 local terms energy: -223.110531 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -61.351 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -707.270820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.270820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.755112 (E_RNA) where: Base-Base interactions energy: -492.985 where: short stacking energy: -228.841 Base-Backbone interact. energy: 2.364 local terms energy: -217.134214 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -63.576 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -658.788563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.788563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.361712 (E_RNA) where: Base-Base interactions energy: -444.688 where: short stacking energy: -202.050 Base-Backbone interact. energy: 0.086 local terms energy: -214.759946 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -60.215 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -668.012724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.012724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.506306 (E_RNA) where: Base-Base interactions energy: -449.393 where: short stacking energy: -207.488 Base-Backbone interact. energy: -1.563 local terms energy: -217.550532 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -61.861 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -657.250235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.250235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.742601 (E_RNA) where: Base-Base interactions energy: -446.453 where: short stacking energy: -212.827 Base-Backbone interact. energy: -1.717 local terms energy: -209.573079 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -63.752 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: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -638.290807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.290807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.084382 (E_RNA) where: Base-Base interactions energy: -448.576 where: short stacking energy: -210.061 Base-Backbone interact. energy: 2.101 local terms energy: -192.609290 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -59.228 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: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -607.103654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.103654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.568126 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -186.901 Base-Backbone interact. energy: -0.178 local terms energy: -190.577931 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: 1.464 (S_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: -562.059792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.059792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.555789 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -179.632 Base-Backbone interact. energy: -0.910 local terms energy: -163.762306 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 1.496 (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: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -600.255348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.255348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.459483 (E_RNA) where: Base-Base interactions energy: -417.144 where: short stacking energy: -177.927 Base-Backbone interact. energy: 2.947 local terms energy: -186.262662 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -719.063432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.063432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.397744 (E_RNA) where: Base-Base interactions energy: -482.045 where: short stacking energy: -224.224 Base-Backbone interact. energy: -0.369 local terms energy: -236.984237 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -63.700 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: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -703.978823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.978823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.514167 (E_RNA) where: Base-Base interactions energy: -479.207 where: short stacking energy: -225.678 Base-Backbone interact. energy: -0.044 local terms energy: -225.263083 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -62.734 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: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -709.531920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.531920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.863366 (E_RNA) where: Base-Base interactions energy: -492.640 where: short stacking energy: -222.740 Base-Backbone interact. energy: -0.053 local terms energy: -217.170781 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -66.394 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: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -689.119184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.119184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.336065 (E_RNA) where: Base-Base interactions energy: -467.281 where: short stacking energy: -214.246 Base-Backbone interact. energy: -0.033 local terms energy: -222.021134 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -66.080 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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -656.865512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.865512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.542617 (E_RNA) where: Base-Base interactions energy: -454.249 where: short stacking energy: -205.751 Base-Backbone interact. energy: 1.270 local terms energy: -204.563876 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -53.801 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: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -644.677529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.677529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.680149 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -190.381 Base-Backbone interact. energy: -0.451 local terms energy: -213.582357 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -61.550 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -630.954183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.954183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.934887 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -200.262 Base-Backbone interact. energy: -0.311 local terms energy: -199.437478 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -56.170 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -579.465583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.465583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.100912 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.241 local terms energy: -185.245296 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -590.571296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.571296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.304986 (E_RNA) where: Base-Base interactions energy: -414.996 where: short stacking energy: -180.165 Base-Backbone interact. energy: -0.735 local terms energy: -175.574585 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -550.112170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.112170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.044357 (E_RNA) where: Base-Base interactions energy: -377.714 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.947 local terms energy: -173.383892 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -710.753638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.753638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.224535 (E_RNA) where: Base-Base interactions energy: -486.872 where: short stacking energy: -224.366 Base-Backbone interact. energy: -1.047 local terms energy: -223.305253 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -59.227 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: 136 Temperature: 0.950000 Total energy: -719.588923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.588923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.839057 (E_RNA) where: Base-Base interactions energy: -489.650 where: short stacking energy: -228.721 Base-Backbone interact. energy: -0.630 local terms energy: -229.558837 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -69.153 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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -710.631673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.631673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.362962 (E_RNA) where: Base-Base interactions energy: -492.939 where: short stacking energy: -231.523 Base-Backbone interact. energy: 0.399 local terms energy: -218.823104 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -67.659 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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -688.168998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.168998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.443828 (E_RNA) where: Base-Base interactions energy: -478.273 where: short stacking energy: -224.289 Base-Backbone interact. energy: -0.363 local terms energy: -209.808147 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -60.530 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -662.690365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.690365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.725558 (E_RNA) where: Base-Base interactions energy: -461.187 where: short stacking energy: -199.145 Base-Backbone interact. energy: -0.337 local terms energy: -202.201448 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -51.933 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: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -655.579664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.579664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.079300 (E_RNA) where: Base-Base interactions energy: -454.815 where: short stacking energy: -217.681 Base-Backbone interact. energy: -0.072 local terms energy: -201.192221 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -61.462 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -632.769983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.769983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.136090 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -203.498 Base-Backbone interact. energy: -1.333 local terms energy: -192.416932 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -56.010 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: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -592.525809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.525809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.042894 (E_RNA) where: Base-Base interactions energy: -406.669 where: short stacking energy: -183.926 Base-Backbone interact. energy: -0.348 local terms energy: -186.025875 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -56.285 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: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -581.091042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.091042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.594212 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.637 local terms energy: -167.521794 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -44.167 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: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -558.062018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.062018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.985603 (E_RNA) where: Base-Base interactions energy: -387.079 where: short stacking energy: -164.245 Base-Backbone interact. energy: 2.626 local terms energy: -177.532596 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 3.924 (S_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: 137 Temperature: 0.900000 Total energy: -721.243101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.243101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.686813 (E_RNA) where: Base-Base interactions energy: -483.046 where: short stacking energy: -227.436 Base-Backbone interact. energy: -0.404 local terms energy: -238.237457 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -61.520 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: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -716.150486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.150486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.062416 (E_RNA) where: Base-Base interactions energy: -478.372 where: short stacking energy: -219.483 Base-Backbone interact. energy: -0.383 local terms energy: -238.307899 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -68.821 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: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -700.681302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.681302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.979083 (E_RNA) where: Base-Base interactions energy: -478.979 where: short stacking energy: -215.195 Base-Backbone interact. energy: -0.674 local terms energy: -221.325500 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -61.754 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: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -670.729027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.729027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.991917 (E_RNA) where: Base-Base interactions energy: -468.666 where: short stacking energy: -211.379 Base-Backbone interact. energy: -0.234 local terms energy: -202.091644 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -61.308 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -644.940522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.940522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.040549 (E_RNA) where: Base-Base interactions energy: -450.358 where: short stacking energy: -195.083 Base-Backbone interact. energy: 1.550 local terms energy: -196.232497 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -54.940 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: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -653.295322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.295322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.590099 (E_RNA) where: Base-Base interactions energy: -450.463 where: short stacking energy: -192.827 Base-Backbone interact. energy: -0.065 local terms energy: -203.061520 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -57.444 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: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -625.960801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.960801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.795313 (E_RNA) where: Base-Base interactions energy: -429.438 where: short stacking energy: -191.922 Base-Backbone interact. energy: -0.641 local terms energy: -196.716315 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -604.330642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.347358 (E_RNA) where: Base-Base interactions energy: -403.271 where: short stacking energy: -180.563 Base-Backbone interact. energy: -0.697 local terms energy: -201.379682 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -60.475 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -586.879333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.879333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.437055 (E_RNA) where: Base-Base interactions energy: -408.245 where: short stacking energy: -183.316 Base-Backbone interact. energy: -1.771 local terms energy: -179.420830 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -590.551570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.551570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.179934 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -181.251 Base-Backbone interact. energy: -1.115 local terms energy: -168.740921 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -715.835260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.835260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.315841 (E_RNA) where: Base-Base interactions energy: -488.701 where: short stacking energy: -229.486 Base-Backbone interact. energy: -0.093 local terms energy: -227.522594 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -60.963 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -723.412924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.412924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.835364 (E_RNA) where: Base-Base interactions energy: -494.547 where: short stacking energy: -222.557 Base-Backbone interact. energy: -0.008 local terms energy: -229.281055 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -702.147021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.147021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.560139 (E_RNA) where: Base-Base interactions energy: -486.761 where: short stacking energy: -222.300 Base-Backbone interact. energy: -0.463 local terms energy: -215.336558 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -69.088 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -669.165904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.165904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.794464 (E_RNA) where: Base-Base interactions energy: -468.694 where: short stacking energy: -211.280 Base-Backbone interact. energy: -0.775 local terms energy: -200.325217 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -53.920 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -665.223215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.223215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.622476 (E_RNA) where: Base-Base interactions energy: -448.599 where: short stacking energy: -206.371 Base-Backbone interact. energy: -0.167 local terms energy: -216.855694 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -60.892 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -661.238565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.238565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.683225 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -203.429 Base-Backbone interact. energy: -0.513 local terms energy: -219.863238 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -59.758 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -640.225441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.225441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.471574 (E_RNA) where: Base-Base interactions energy: -446.902 where: short stacking energy: -210.253 Base-Backbone interact. energy: 1.931 local terms energy: -195.500708 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -613.030026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.030026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.216568 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -197.654 Base-Backbone interact. energy: -0.091 local terms energy: -185.982285 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -54.688 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -591.871645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.871645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.114036 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -175.842 Base-Backbone interact. energy: -0.239 local terms energy: -181.046800 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -561.253385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.253385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.375503 (E_RNA) where: Base-Base interactions energy: -391.637 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.219 local terms energy: -170.519423 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -44.900 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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -725.993021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.993021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.710673 (E_RNA) where: Base-Base interactions energy: -491.099 where: short stacking energy: -235.664 Base-Backbone interact. energy: -0.009 local terms energy: -235.602409 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -711.168315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.168315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.615821 (E_RNA) where: Base-Base interactions energy: -495.028 where: short stacking energy: -235.392 Base-Backbone interact. energy: -0.057 local terms energy: -216.531042 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -65.228 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -726.167119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.167119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.634988 (E_RNA) where: Base-Base interactions energy: -491.742 where: short stacking energy: -239.365 Base-Backbone interact. energy: -0.211 local terms energy: -234.681505 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -67.999 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -681.109579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.109579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.521027 (E_RNA) where: Base-Base interactions energy: -474.973 where: short stacking energy: -219.954 Base-Backbone interact. energy: -0.046 local terms energy: -206.501688 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -56.859 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -662.835593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.835593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.499029 (E_RNA) where: Base-Base interactions energy: -463.210 where: short stacking energy: -205.677 Base-Backbone interact. energy: -0.822 local terms energy: -199.467950 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -646.918215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.918215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.846045 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -190.514 Base-Backbone interact. energy: -0.085 local terms energy: -211.441543 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -61.486 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: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -627.424480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.424480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.695767 (E_RNA) where: Base-Base interactions energy: -421.916 where: short stacking energy: -177.493 Base-Backbone interact. energy: 0.119 local terms energy: -205.898913 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -60.086 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -612.472293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.472293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.870644 (E_RNA) where: Base-Base interactions energy: -440.050 where: short stacking energy: -202.799 Base-Backbone interact. energy: -0.033 local terms energy: -172.787239 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -590.780906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.780906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505336 (E_RNA) where: Base-Base interactions energy: -403.953 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.661 local terms energy: -186.891128 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -49.307 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: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -551.214302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.214302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.126690 (E_RNA) where: Base-Base interactions energy: -396.689 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.020 local terms energy: -155.418278 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -44.282 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: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -727.741822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.741822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.043817 (E_RNA) where: Base-Base interactions energy: -493.495 where: short stacking energy: -232.855 Base-Backbone interact. energy: 0.071 local terms energy: -234.619632 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -65.296 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -708.080406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.080406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.660811 (E_RNA) where: Base-Base interactions energy: -479.578 where: short stacking energy: -223.786 Base-Backbone interact. energy: 0.591 local terms energy: -229.674312 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -64.482 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: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -700.578596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.578596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.702331 (E_RNA) where: Base-Base interactions energy: -484.500 where: short stacking energy: -208.265 Base-Backbone interact. energy: -0.127 local terms energy: -216.075501 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -60.122 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -690.535125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.535125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.906026 (E_RNA) where: Base-Base interactions energy: -478.508 where: short stacking energy: -226.603 Base-Backbone interact. energy: -0.469 local terms energy: -211.928896 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -66.862 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: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -675.122459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.122459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.636235 (E_RNA) where: Base-Base interactions energy: -460.670 where: short stacking energy: -208.908 Base-Backbone interact. energy: -0.035 local terms energy: -214.931133 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -652.324980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.324980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.006317 (E_RNA) where: Base-Base interactions energy: -449.115 where: short stacking energy: -217.629 Base-Backbone interact. energy: -0.334 local terms energy: -203.556820 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -57.723 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -644.624386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.624386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.709508 (E_RNA) where: Base-Base interactions energy: -449.671 where: short stacking energy: -207.158 Base-Backbone interact. energy: 0.180 local terms energy: -197.218808 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -64.975 Dist. restrs. and SS energy: 2.085 (S_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: 140 Temperature: 1.250000 Total energy: -617.775969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.775969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.010920 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -178.766 Base-Backbone interact. energy: -0.259 local terms energy: -197.015306 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -50.926 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -569.073009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.073009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.712113 (E_RNA) where: Base-Base interactions energy: -408.135 where: short stacking energy: -180.408 Base-Backbone interact. energy: -0.013 local terms energy: -164.564007 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 3.639 (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: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -591.950240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.950240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.787099 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -174.715 Base-Backbone interact. energy: -0.001 local terms energy: -186.236012 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -47.872 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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -720.286237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.286237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.593265 (E_RNA) where: Base-Base interactions energy: -495.988 where: short stacking energy: -231.462 Base-Backbone interact. energy: -0.087 local terms energy: -224.518273 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -63.947 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: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -707.613580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.613580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.709470 (E_RNA) where: Base-Base interactions energy: -503.125 where: short stacking energy: -219.456 Base-Backbone interact. energy: 0.958 local terms energy: -205.542437 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -63.582 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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -703.270418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.270418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.908171 (E_RNA) where: Base-Base interactions energy: -484.112 where: short stacking energy: -228.621 Base-Backbone interact. energy: -0.355 local terms energy: -219.441035 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -65.311 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -661.666927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.666927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.039204 (E_RNA) where: Base-Base interactions energy: -461.711 where: short stacking energy: -200.841 Base-Backbone interact. energy: 1.486 local terms energy: -201.814756 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -53.742 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: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -688.685981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.685981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.170451 (E_RNA) where: Base-Base interactions energy: -466.454 where: short stacking energy: -221.189 Base-Backbone interact. energy: 0.353 local terms energy: -223.069125 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -61.498 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: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -652.854367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.854367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.100984 (E_RNA) where: Base-Base interactions energy: -452.602 where: short stacking energy: -209.024 Base-Backbone interact. energy: -0.045 local terms energy: -203.454070 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -62.785 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -627.245108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.245108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.830047 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -201.849 Base-Backbone interact. energy: -0.018 local terms energy: -193.889642 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -612.220333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.220333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.875040 (E_RNA) where: Base-Base interactions energy: -418.975 where: short stacking energy: -187.641 Base-Backbone interact. energy: 1.338 local terms energy: -195.238086 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -571.710677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.710677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.516373 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -183.719 Base-Backbone interact. energy: -0.982 local terms energy: -186.044235 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 2.806 (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: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -584.710428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.710428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003880 (E_RNA) where: Base-Base interactions energy: -407.548 where: short stacking energy: -183.827 Base-Backbone interact. energy: -1.069 local terms energy: -178.386188 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -731.488919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.488919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.847859 (E_RNA) where: Base-Base interactions energy: -505.093 where: short stacking energy: -239.815 Base-Backbone interact. energy: -0.068 local terms energy: -226.686696 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -65.655 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -719.011672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.011672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.360933 (E_RNA) where: Base-Base interactions energy: -499.099 where: short stacking energy: -230.209 Base-Backbone interact. energy: -1.787 local terms energy: -218.475061 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -57.606 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -684.854818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.854818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.276505 (E_RNA) where: Base-Base interactions energy: -473.043 where: short stacking energy: -221.451 Base-Backbone interact. energy: 0.425 local terms energy: -212.658565 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -62.832 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: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -674.762205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.762205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.956199 (E_RNA) where: Base-Base interactions energy: -449.118 where: short stacking energy: -199.557 Base-Backbone interact. energy: -0.997 local terms energy: -224.841370 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -59.687 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -658.744304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.744304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.177369 (E_RNA) where: Base-Base interactions energy: -458.434 where: short stacking energy: -203.840 Base-Backbone interact. energy: 0.823 local terms energy: -201.567311 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -664.455690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.455690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.900868 (E_RNA) where: Base-Base interactions energy: -450.045 where: short stacking energy: -203.413 Base-Backbone interact. energy: -0.333 local terms energy: -214.523030 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -642.586329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.586329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.139932 (E_RNA) where: Base-Base interactions energy: -446.592 where: short stacking energy: -205.019 Base-Backbone interact. energy: -0.262 local terms energy: -196.285592 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -600.259808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.259808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.365399 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -178.116 Base-Backbone interact. energy: 0.133 local terms energy: -183.305463 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -593.248658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.248658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.139714 (E_RNA) where: Base-Base interactions energy: -418.562 where: short stacking energy: -175.022 Base-Backbone interact. energy: -0.216 local terms energy: -175.360966 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -42.360 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: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -577.783554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.783554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200516 (E_RNA) where: Base-Base interactions energy: -388.460 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.462 local terms energy: -189.277962 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -50.963 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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -722.061152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.061152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.052528 (E_RNA) where: Base-Base interactions energy: -485.315 where: short stacking energy: -229.523 Base-Backbone interact. energy: -0.116 local terms energy: -238.621776 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -68.133 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -723.378517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.378517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.683639 (E_RNA) where: Base-Base interactions energy: -503.544 where: short stacking energy: -230.614 Base-Backbone interact. energy: -0.071 local terms energy: -220.069295 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -62.247 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: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -690.265681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.265681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.564081 (E_RNA) where: Base-Base interactions energy: -465.062 where: short stacking energy: -218.058 Base-Backbone interact. energy: -0.218 local terms energy: -225.284100 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -64.491 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: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -686.354173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.354173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.571480 (E_RNA) where: Base-Base interactions energy: -477.571 where: short stacking energy: -207.114 Base-Backbone interact. energy: -0.279 local terms energy: -208.720715 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -58.688 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: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -656.638750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.638750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.486336 (E_RNA) where: Base-Base interactions energy: -454.076 where: short stacking energy: -195.410 Base-Backbone interact. energy: -0.475 local terms energy: -202.934781 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -55.058 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: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -647.545236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.545236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.723625 (E_RNA) where: Base-Base interactions energy: -444.734 where: short stacking energy: -194.813 Base-Backbone interact. energy: -0.111 local terms energy: -203.878652 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -627.544492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.544492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.225642 (E_RNA) where: Base-Base interactions energy: -439.389 where: short stacking energy: -193.611 Base-Backbone interact. energy: -0.131 local terms energy: -188.705839 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -53.730 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: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -606.084892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.084892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.902021 (E_RNA) where: Base-Base interactions energy: -418.466 where: short stacking energy: -184.506 Base-Backbone interact. energy: 0.279 local terms energy: -188.714797 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -590.531457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.531457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.985142 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -180.343 Base-Backbone interact. energy: 3.871 local terms energy: -177.411458 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -550.145232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.145232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.745479 (E_RNA) where: Base-Base interactions energy: -381.748 where: short stacking energy: -171.487 Base-Backbone interact. energy: 2.236 local terms energy: -174.232953 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -736.391241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.391241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.845063 (E_RNA) where: Base-Base interactions energy: -501.635 where: short stacking energy: -232.666 Base-Backbone interact. energy: -2.135 local terms energy: -233.074802 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -61.778 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: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -701.890389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.890389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.210671 (E_RNA) where: Base-Base interactions energy: -492.562 where: short stacking energy: -234.993 Base-Backbone interact. energy: -0.005 local terms energy: -210.643695 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -63.691 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -689.825512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.825512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.478616 (E_RNA) where: Base-Base interactions energy: -468.751 where: short stacking energy: -212.422 Base-Backbone interact. energy: -0.048 local terms energy: -221.679146 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -61.379 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: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -663.486476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.486476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.728122 (E_RNA) where: Base-Base interactions energy: -451.734 where: short stacking energy: -196.421 Base-Backbone interact. energy: -0.872 local terms energy: -211.122023 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -59.304 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: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -669.551202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.551202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.267244 (E_RNA) where: Base-Base interactions energy: -463.994 where: short stacking energy: -214.497 Base-Backbone interact. energy: -0.007 local terms energy: -206.266267 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -62.915 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -644.449451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.449451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.914970 (E_RNA) where: Base-Base interactions energy: -450.940 where: short stacking energy: -199.147 Base-Backbone interact. energy: -0.316 local terms energy: -193.659124 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -632.383620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.383620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.969025 (E_RNA) where: Base-Base interactions energy: -441.973 where: short stacking energy: -196.823 Base-Backbone interact. energy: 0.167 local terms energy: -191.162734 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -57.178 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -599.712573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.712573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.855561 (E_RNA) where: Base-Base interactions energy: -428.814 where: short stacking energy: -199.902 Base-Backbone interact. energy: -0.100 local terms energy: -172.941362 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -567.074899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.074899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.190547 (E_RNA) where: Base-Base interactions energy: -402.313 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.087 local terms energy: -165.790414 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -581.210569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915169 (E_RNA) where: Base-Base interactions energy: -405.413 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.130 local terms energy: -177.372127 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -734.987604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.987604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.147431 (E_RNA) where: Base-Base interactions energy: -509.061 where: short stacking energy: -228.365 Base-Backbone interact. energy: -0.137 local terms energy: -225.949950 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -57.397 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: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -701.114447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.114447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.555009 (E_RNA) where: Base-Base interactions energy: -480.146 where: short stacking energy: -222.485 Base-Backbone interact. energy: -0.014 local terms energy: -221.395352 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -692.417815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.417815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.793234 (E_RNA) where: Base-Base interactions energy: -478.280 where: short stacking energy: -216.067 Base-Backbone interact. energy: 0.497 local terms energy: -215.010762 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -61.572 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -669.488346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.488346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.692893 (E_RNA) where: Base-Base interactions energy: -455.578 where: short stacking energy: -195.319 Base-Backbone interact. energy: 0.624 local terms energy: -214.739191 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -59.639 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: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -645.440025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.440025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.108201 (E_RNA) where: Base-Base interactions energy: -453.185 where: short stacking energy: -206.419 Base-Backbone interact. energy: -0.255 local terms energy: -192.668500 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -54.489 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -650.621691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.621691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.977977 (E_RNA) where: Base-Base interactions energy: -450.814 where: short stacking energy: -197.171 Base-Backbone interact. energy: -2.471 local terms energy: -197.693124 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -56.232 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -614.562966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.562966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.303419 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -191.959 Base-Backbone interact. energy: 0.837 local terms energy: -188.713210 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -57.104 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: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -610.258826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.258826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.864626 (E_RNA) where: Base-Base interactions energy: -422.815 where: short stacking energy: -182.939 Base-Backbone interact. energy: -0.074 local terms energy: -187.975631 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -556.926766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.926766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.408659 (E_RNA) where: Base-Base interactions energy: -379.969 where: short stacking energy: -171.794 Base-Backbone interact. energy: 1.411 local terms energy: -179.851127 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -568.254687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.254687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.454676 (E_RNA) where: Base-Base interactions energy: -397.960 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.527 local terms energy: -170.967791 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -732.959953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.959953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.485503 (E_RNA) where: Base-Base interactions energy: -506.065 where: short stacking energy: -240.769 Base-Backbone interact. energy: -0.139 local terms energy: -227.281546 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -64.774 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -716.093978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.093978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.495574 (E_RNA) where: Base-Base interactions energy: -495.961 where: short stacking energy: -237.710 Base-Backbone interact. energy: -1.602 local terms energy: -218.932732 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -65.101 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: 146 Temperature: 1.000000 Total energy: -693.552795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.552795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.240264 (E_RNA) where: Base-Base interactions energy: -476.808 where: short stacking energy: -224.965 Base-Backbone interact. energy: -1.126 local terms energy: -216.306161 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -67.021 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: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -695.453981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.453981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.527436 (E_RNA) where: Base-Base interactions energy: -473.045 where: short stacking energy: -213.732 Base-Backbone interact. energy: -0.924 local terms energy: -222.557463 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -63.803 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -666.401460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.401460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.762861 (E_RNA) where: Base-Base interactions energy: -457.791 where: short stacking energy: -211.094 Base-Backbone interact. energy: -1.121 local terms energy: -207.850479 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -659.491612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.491612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.252781 (E_RNA) where: Base-Base interactions energy: -452.924 where: short stacking energy: -211.477 Base-Backbone interact. energy: -0.612 local terms energy: -206.716943 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -56.069 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: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -629.159903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.159903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.593169 (E_RNA) where: Base-Base interactions energy: -433.166 where: short stacking energy: -193.465 Base-Backbone interact. energy: -0.336 local terms energy: -196.090993 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -57.297 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: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -610.183307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.183307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.872353 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -192.509 Base-Backbone interact. energy: 0.165 local terms energy: -182.439203 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -52.463 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: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -594.986979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.986979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.548817 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.657 local terms energy: -179.501933 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -45.785 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: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -603.281062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.281062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.487193 (E_RNA) where: Base-Base interactions energy: -409.783 where: short stacking energy: -182.588 Base-Backbone interact. energy: -0.118 local terms energy: -193.585550 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -57.111 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: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -729.683495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.683495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.826678 (E_RNA) where: Base-Base interactions energy: -502.409 where: short stacking energy: -233.660 Base-Backbone interact. energy: -1.056 local terms energy: -226.361992 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -66.129 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -708.246033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.246033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.380585 (E_RNA) where: Base-Base interactions energy: -485.963 where: short stacking energy: -211.914 Base-Backbone interact. energy: -0.091 local terms energy: -222.326423 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -62.099 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: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -692.402967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.402967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.782649 (E_RNA) where: Base-Base interactions energy: -466.541 where: short stacking energy: -225.550 Base-Backbone interact. energy: -0.345 local terms energy: -225.897163 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -64.433 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -708.946399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.946399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.193547 (E_RNA) where: Base-Base interactions energy: -497.540 where: short stacking energy: -207.681 Base-Backbone interact. energy: -0.376 local terms energy: -211.277684 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -54.887 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: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -660.592781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.592781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.252190 (E_RNA) where: Base-Base interactions energy: -451.738 where: short stacking energy: -201.469 Base-Backbone interact. energy: -0.083 local terms energy: -209.430777 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -54.263 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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -632.580246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.580246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.949578 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.364 local terms energy: -212.745121 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -59.722 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: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -650.977448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.977448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.361717 (E_RNA) where: Base-Base interactions energy: -456.019 where: short stacking energy: -208.783 Base-Backbone interact. energy: -1.015 local terms energy: -194.327896 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -615.261290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.261290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.934389 (E_RNA) where: Base-Base interactions energy: -423.113 where: short stacking energy: -186.179 Base-Backbone interact. energy: -0.254 local terms energy: -192.568221 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -49.055 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: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -590.625248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.625248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.043683 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -182.740 Base-Backbone interact. energy: -0.474 local terms energy: -168.550137 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -50.420 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: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -584.630190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.630190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.106436 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -182.082 Base-Backbone interact. energy: -0.496 local terms energy: -164.875574 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -53.671 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: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -746.113882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.113882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.277917 (E_RNA) where: Base-Base interactions energy: -513.345 where: short stacking energy: -223.273 Base-Backbone interact. energy: 1.662 local terms energy: -234.594700 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -65.715 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: 148 Temperature: 0.950000 Total energy: -723.068225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.068225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.391035 (E_RNA) where: Base-Base interactions energy: -503.336 where: short stacking energy: -231.938 Base-Backbone interact. energy: -0.740 local terms energy: -219.315355 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -62.566 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -716.719209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.719209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.923358 (E_RNA) where: Base-Base interactions energy: -500.449 where: short stacking energy: -212.210 Base-Backbone interact. energy: -0.196 local terms energy: -216.278575 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -59.458 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -698.372202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.372202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.061981 (E_RNA) where: Base-Base interactions energy: -482.627 where: short stacking energy: -226.111 Base-Backbone interact. energy: -0.537 local terms energy: -215.897894 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -63.920 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -680.612944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.612944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.924714 (E_RNA) where: Base-Base interactions energy: -484.973 where: short stacking energy: -218.781 Base-Backbone interact. energy: -1.190 local terms energy: -194.762208 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -58.178 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: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -631.643365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.643365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.869120 (E_RNA) where: Base-Base interactions energy: -429.188 where: short stacking energy: -194.628 Base-Backbone interact. energy: -0.177 local terms energy: -203.504540 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -611.881857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.881857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.365546 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -174.340 Base-Backbone interact. energy: -0.138 local terms energy: -189.330466 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -46.607 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: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -627.545591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.545591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.766325 (E_RNA) where: Base-Base interactions energy: -434.843 where: short stacking energy: -196.656 Base-Backbone interact. energy: -0.061 local terms energy: -192.862414 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -57.999 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -593.736734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.736734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946420 (E_RNA) where: Base-Base interactions energy: -410.627 where: short stacking energy: -177.435 Base-Backbone interact. energy: -0.585 local terms energy: -183.734371 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -590.167502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.167502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137660 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -183.052 Base-Backbone interact. energy: 1.144 local terms energy: -180.257946 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -737.355921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.355921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.511538 (E_RNA) where: Base-Base interactions energy: -501.277 where: short stacking energy: -220.142 Base-Backbone interact. energy: -0.221 local terms energy: -236.012737 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -63.999 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -711.054218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.054218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.406606 (E_RNA) where: Base-Base interactions energy: -487.494 where: short stacking energy: -209.700 Base-Backbone interact. energy: -0.173 local terms energy: -223.739331 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -63.940 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -679.141197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.141197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.446428 (E_RNA) where: Base-Base interactions energy: -471.626 where: short stacking energy: -219.693 Base-Backbone interact. energy: -0.556 local terms energy: -208.263626 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -679.860044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.860044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.467514 (E_RNA) where: Base-Base interactions energy: -473.813 where: short stacking energy: -203.591 Base-Backbone interact. energy: 0.815 local terms energy: -207.469175 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -54.682 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -678.494453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.494453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.105287 (E_RNA) where: Base-Base interactions energy: -460.053 where: short stacking energy: -208.701 Base-Backbone interact. energy: -0.607 local terms energy: -218.444878 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -58.429 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -641.239059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.239059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.675643 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -204.102 Base-Backbone interact. energy: -0.162 local terms energy: -206.400685 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -61.164 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: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -632.907626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.907626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.218374 (E_RNA) where: Base-Base interactions energy: -439.380 where: short stacking energy: -193.200 Base-Backbone interact. energy: 1.463 local terms energy: -195.301165 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -612.989065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.989065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.731800 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -186.365 Base-Backbone interact. energy: -0.619 local terms energy: -192.757087 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: 2.743 (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: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -602.014506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.014506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.252268 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -174.489 Base-Backbone interact. energy: -0.481 local terms energy: -179.127512 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -51.319 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -560.334944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.334944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.644498 (E_RNA) where: Base-Base interactions energy: -380.876 where: short stacking energy: -169.017 Base-Backbone interact. energy: 1.180 local terms energy: -180.948620 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -46.308 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: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -742.521931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.521931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.883370 (E_RNA) where: Base-Base interactions energy: -518.565 where: short stacking energy: -238.990 Base-Backbone interact. energy: -0.122 local terms energy: -224.195803 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -63.896 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: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -725.759946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.759946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.071528 (E_RNA) where: Base-Base interactions energy: -501.089 where: short stacking energy: -221.517 Base-Backbone interact. energy: -0.186 local terms energy: -224.796507 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -60.471 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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -689.568864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.568864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.104631 (E_RNA) where: Base-Base interactions energy: -467.241 where: short stacking energy: -216.938 Base-Backbone interact. energy: -2.220 local terms energy: -220.643037 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -64.446 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -677.352610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.352610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.997726 (E_RNA) where: Base-Base interactions energy: -476.236 where: short stacking energy: -211.642 Base-Backbone interact. energy: 1.954 local terms energy: -203.715051 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -60.154 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -666.181068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.181068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.542643 (E_RNA) where: Base-Base interactions energy: -457.047 where: short stacking energy: -206.044 Base-Backbone interact. energy: -0.368 local terms energy: -209.127624 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -60.720 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -632.672494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.672494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.591205 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -198.560 Base-Backbone interact. energy: -0.113 local terms energy: -210.801244 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -57.923 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -630.315182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.315182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.856779 (E_RNA) where: Base-Base interactions energy: -435.173 where: short stacking energy: -193.456 Base-Backbone interact. energy: -0.434 local terms energy: -195.249608 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -616.891515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.891515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.657421 (E_RNA) where: Base-Base interactions energy: -424.639 where: short stacking energy: -189.803 Base-Backbone interact. energy: -0.802 local terms energy: -192.216469 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -613.250749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.250749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.507033 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -193.222 Base-Backbone interact. energy: 0.512 local terms energy: -192.909425 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -55.969 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -557.317307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.317307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.621616 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.451 local terms energy: -175.013487 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -726.972933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.972933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.972552 (E_RNA) where: Base-Base interactions energy: -510.966 where: short stacking energy: -230.940 Base-Backbone interact. energy: -0.209 local terms energy: -217.798078 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -66.501 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: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -727.130724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.130724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.351225 (E_RNA) where: Base-Base interactions energy: -498.335 where: short stacking energy: -236.382 Base-Backbone interact. energy: -1.185 local terms energy: -227.830851 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -69.149 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -722.514178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.514178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.776388 (E_RNA) where: Base-Base interactions energy: -498.740 where: short stacking energy: -216.646 Base-Backbone interact. energy: -0.752 local terms energy: -223.284243 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -67.491 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -677.434307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.434307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.808989 (E_RNA) where: Base-Base interactions energy: -468.135 where: short stacking energy: -209.388 Base-Backbone interact. energy: 1.176 local terms energy: -210.850332 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -61.078 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -649.276926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.276926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.521233 (E_RNA) where: Base-Base interactions energy: -455.500 where: short stacking energy: -205.435 Base-Backbone interact. energy: -0.731 local terms energy: -194.289379 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -59.349 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -645.266597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.266597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.696596 (E_RNA) where: Base-Base interactions energy: -442.266 where: short stacking energy: -189.201 Base-Backbone interact. energy: -0.632 local terms energy: -202.798455 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -54.184 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: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -651.329918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.329918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.048295 (E_RNA) where: Base-Base interactions energy: -448.805 where: short stacking energy: -199.036 Base-Backbone interact. energy: -0.033 local terms energy: -203.210465 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -629.808655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.808655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.185047 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -200.090 Base-Backbone interact. energy: -1.012 local terms energy: -191.077487 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -58.139 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -607.974860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.974860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.978418 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -188.360 Base-Backbone interact. energy: -0.344 local terms energy: -195.073335 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -51.611 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: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -567.983793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.983793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.989509 (E_RNA) where: Base-Base interactions energy: -386.397 where: short stacking energy: -176.325 Base-Backbone interact. energy: -0.124 local terms energy: -183.468884 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -736.507743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.507743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.661770 (E_RNA) where: Base-Base interactions energy: -502.432 where: short stacking energy: -234.458 Base-Backbone interact. energy: -0.399 local terms energy: -235.830529 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -64.213 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -711.646619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.646619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.025141 (E_RNA) where: Base-Base interactions energy: -481.536 where: short stacking energy: -233.120 Base-Backbone interact. energy: -0.746 local terms energy: -229.743473 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -65.610 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -699.014972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.014972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.230726 (E_RNA) where: Base-Base interactions energy: -483.495 where: short stacking energy: -231.117 Base-Backbone interact. energy: -2.268 local terms energy: -213.468564 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -61.532 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: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -672.703181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.703181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.388718 (E_RNA) where: Base-Base interactions energy: -466.204 where: short stacking energy: -205.421 Base-Backbone interact. energy: 1.400 local terms energy: -208.584485 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -668.735500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.735500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.072830 (E_RNA) where: Base-Base interactions energy: -464.098 where: short stacking energy: -217.263 Base-Backbone interact. energy: -0.088 local terms energy: -204.887421 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -62.936 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -635.414191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.414191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.822327 (E_RNA) where: Base-Base interactions energy: -438.307 where: short stacking energy: -191.300 Base-Backbone interact. energy: 0.625 local terms energy: -198.140324 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -55.741 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -638.371510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.371510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.988738 (E_RNA) where: Base-Base interactions energy: -444.807 where: short stacking energy: -200.704 Base-Backbone interact. energy: -0.096 local terms energy: -194.085710 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -60.372 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -638.137683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.137683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.762276 (E_RNA) where: Base-Base interactions energy: -442.693 where: short stacking energy: -198.102 Base-Backbone interact. energy: -0.883 local terms energy: -195.186371 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -56.554 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -565.649684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.649684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.417929 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -182.412 Base-Backbone interact. energy: -0.377 local terms energy: -166.205175 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -49.445 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: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -593.164699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.164699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853548 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -182.003 Base-Backbone interact. energy: -0.490 local terms energy: -177.920235 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -725.907195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.907195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.412781 (E_RNA) where: Base-Base interactions energy: -497.945 where: short stacking energy: -228.935 Base-Backbone interact. energy: -1.991 local terms energy: -227.477172 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -62.278 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: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -705.365429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.365429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.755182 (E_RNA) where: Base-Base interactions energy: -490.774 where: short stacking energy: -228.354 Base-Backbone interact. energy: -0.885 local terms energy: -214.096381 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -61.993 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: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -694.675980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.675980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.022990 (E_RNA) where: Base-Base interactions energy: -485.954 where: short stacking energy: -229.895 Base-Backbone interact. energy: -0.786 local terms energy: -208.283095 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -683.629695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.629695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.064128 (E_RNA) where: Base-Base interactions energy: -462.923 where: short stacking energy: -221.665 Base-Backbone interact. energy: -0.643 local terms energy: -220.498203 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -65.725 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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -660.333275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.333275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.212640 (E_RNA) where: Base-Base interactions energy: -458.543 where: short stacking energy: -211.206 Base-Backbone interact. energy: -0.580 local terms energy: -202.090138 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -63.493 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -661.419050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.419050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.943714 (E_RNA) where: Base-Base interactions energy: -455.899 where: short stacking energy: -216.114 Base-Backbone interact. energy: -0.151 local terms energy: -205.892956 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -58.653 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -630.379689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.379689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.555398 (E_RNA) where: Base-Base interactions energy: -426.523 where: short stacking energy: -193.849 Base-Backbone interact. energy: -0.708 local terms energy: -203.324339 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -58.844 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -624.243857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.243857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.962988 (E_RNA) where: Base-Base interactions energy: -428.801 where: short stacking energy: -186.945 Base-Backbone interact. energy: 3.474 local terms energy: -199.636618 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -56.064 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: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -592.381962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.381962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103986 (E_RNA) where: Base-Base interactions energy: -418.560 where: short stacking energy: -179.533 Base-Backbone interact. energy: -0.998 local terms energy: -173.545837 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -567.678643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.678643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.392987 (E_RNA) where: Base-Base interactions energy: -400.372 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.058 local terms energy: -167.962960 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -48.530 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: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -717.132360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.132360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.560554 (E_RNA) where: Base-Base interactions energy: -497.525 where: short stacking energy: -228.216 Base-Backbone interact. energy: -1.039 local terms energy: -219.995983 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -60.820 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -713.859040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.859040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.549355 (E_RNA) where: Base-Base interactions energy: -505.856 where: short stacking energy: -230.234 Base-Backbone interact. energy: -0.071 local terms energy: -208.622032 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -702.994056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.994056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.277782 (E_RNA) where: Base-Base interactions energy: -486.092 where: short stacking energy: -216.367 Base-Backbone interact. energy: -1.862 local terms energy: -215.323456 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -65.532 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -689.337061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.337061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.649253 (E_RNA) where: Base-Base interactions energy: -486.892 where: short stacking energy: -228.056 Base-Backbone interact. energy: -0.367 local terms energy: -202.390906 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -64.842 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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -658.629151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.629151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.054623 (E_RNA) where: Base-Base interactions energy: -448.266 where: short stacking energy: -198.120 Base-Backbone interact. energy: 2.115 local terms energy: -212.904037 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -56.528 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: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -648.881065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.881065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.018638 (E_RNA) where: Base-Base interactions energy: -445.369 where: short stacking energy: -194.445 Base-Backbone interact. energy: -1.187 local terms energy: -203.462194 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -56.447 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: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -635.492783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.492783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.998223 (E_RNA) where: Base-Base interactions energy: -436.586 where: short stacking energy: -197.159 Base-Backbone interact. energy: 0.920 local terms energy: -201.332920 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -59.750 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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -612.107388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.107388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.571694 (E_RNA) where: Base-Base interactions energy: -436.299 where: short stacking energy: -193.776 Base-Backbone interact. energy: -0.208 local terms energy: -176.064009 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -55.790 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: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -623.097627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.097627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.801086 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -181.812 Base-Backbone interact. energy: 0.528 local terms energy: -201.149617 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -600.569630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.569630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.198837 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -186.188 Base-Backbone interact. energy: -0.304 local terms energy: -178.618100 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -52.072 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: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -726.678511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.678511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.989414 (E_RNA) where: Base-Base interactions energy: -485.498 where: short stacking energy: -238.639 Base-Backbone interact. energy: -1.292 local terms energy: -240.199751 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -70.501 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -702.672464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.672464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.109510 (E_RNA) where: Base-Base interactions energy: -481.333 where: short stacking energy: -221.361 Base-Backbone interact. energy: 1.445 local terms energy: -223.221299 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -58.689 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -693.123272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.123272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.804616 (E_RNA) where: Base-Base interactions energy: -476.318 where: short stacking energy: -215.366 Base-Backbone interact. energy: 1.098 local terms energy: -218.584897 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -61.346 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: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -671.087578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.087578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.447101 (E_RNA) where: Base-Base interactions energy: -460.797 where: short stacking energy: -209.387 Base-Backbone interact. energy: -0.488 local terms energy: -210.162600 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -58.616 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: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -660.885178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.885178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.471599 (E_RNA) where: Base-Base interactions energy: -463.146 where: short stacking energy: -212.523 Base-Backbone interact. energy: 0.676 local terms energy: -199.002121 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -644.720401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.720401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.641465 (E_RNA) where: Base-Base interactions energy: -444.479 where: short stacking energy: -196.182 Base-Backbone interact. energy: -0.389 local terms energy: -200.773157 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -60.519 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: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -655.495686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.495686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.805749 (E_RNA) where: Base-Base interactions energy: -457.679 where: short stacking energy: -206.348 Base-Backbone interact. energy: 0.688 local terms energy: -198.815124 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -619.067637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.067637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.692585 (E_RNA) where: Base-Base interactions energy: -444.693 where: short stacking energy: -186.861 Base-Backbone interact. energy: -0.299 local terms energy: -174.700046 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -58.073 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -603.368809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.356173 (E_RNA) where: Base-Base interactions energy: -416.821 where: short stacking energy: -189.172 Base-Backbone interact. energy: 2.527 local terms energy: -190.062140 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -48.463 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: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -592.492555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.492555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.655588 (E_RNA) where: Base-Base interactions energy: -409.224 where: short stacking energy: -174.577 Base-Backbone interact. energy: 1.898 local terms energy: -186.328799 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -49.520 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: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -735.179593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.179593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.422105 (E_RNA) where: Base-Base interactions energy: -504.828 where: short stacking energy: -238.967 Base-Backbone interact. energy: -0.240 local terms energy: -230.354122 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -65.521 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: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -713.024255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.024255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.511992 (E_RNA) where: Base-Base interactions energy: -490.754 where: short stacking energy: -223.410 Base-Backbone interact. energy: -0.696 local terms energy: -222.062250 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -63.755 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -690.183541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.183541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.691152 (E_RNA) where: Base-Base interactions energy: -472.216 where: short stacking energy: -223.981 Base-Backbone interact. energy: -0.990 local terms energy: -217.485696 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -62.990 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -670.033348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.033348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.292060 (E_RNA) where: Base-Base interactions energy: -468.292 where: short stacking energy: -212.092 Base-Backbone interact. energy: -0.868 local terms energy: -201.131572 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -674.239085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.239085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.413129 (E_RNA) where: Base-Base interactions energy: -471.146 where: short stacking energy: -217.689 Base-Backbone interact. energy: -0.486 local terms energy: -202.781863 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -61.291 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: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -652.377338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.377338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.877936 (E_RNA) where: Base-Base interactions energy: -450.686 where: short stacking energy: -207.143 Base-Backbone interact. energy: -0.310 local terms energy: -201.881882 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -53.964 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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -630.454927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.454927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.646311 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -190.187 Base-Backbone interact. energy: -0.101 local terms energy: -209.303681 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -61.665 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: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -626.026251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.026251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.184576 (E_RNA) where: Base-Base interactions energy: -441.959 where: short stacking energy: -184.511 Base-Backbone interact. energy: 0.076 local terms energy: -185.301645 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -603.081889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.081889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.465715 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -179.579 Base-Backbone interact. energy: -0.797 local terms energy: -187.623614 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.881 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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -610.123425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.123425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.524870 (E_RNA) where: Base-Base interactions energy: -411.236 where: short stacking energy: -187.568 Base-Backbone interact. energy: -0.707 local terms energy: -199.582546 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -57.266 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -738.018436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.018436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.025843 (E_RNA) where: Base-Base interactions energy: -509.270 where: short stacking energy: -235.331 Base-Backbone interact. energy: -0.132 local terms energy: -228.623042 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -67.380 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -692.758451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.758451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.194651 (E_RNA) where: Base-Base interactions energy: -475.594 where: short stacking energy: -216.495 Base-Backbone interact. energy: -0.298 local terms energy: -217.302618 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -59.116 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -688.372797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.372797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.261470 (E_RNA) where: Base-Base interactions energy: -467.938 where: short stacking energy: -212.593 Base-Backbone interact. energy: 1.832 local terms energy: -223.155636 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -58.328 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: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -681.218404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.218404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.482984 (E_RNA) where: Base-Base interactions energy: -474.629 where: short stacking energy: -216.086 Base-Backbone interact. energy: -0.681 local terms energy: -206.172264 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -64.574 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -659.975325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.975325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.966095 (E_RNA) where: Base-Base interactions energy: -456.246 where: short stacking energy: -201.979 Base-Backbone interact. energy: -0.990 local terms energy: -203.730822 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -57.450 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -663.280511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.280511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.697581 (E_RNA) where: Base-Base interactions energy: -455.146 where: short stacking energy: -205.192 Base-Backbone interact. energy: 1.554 local terms energy: -210.105943 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -623.798012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.798012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.134657 (E_RNA) where: Base-Base interactions energy: -430.096 where: short stacking energy: -192.772 Base-Backbone interact. energy: -0.194 local terms energy: -193.844634 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -51.859 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: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -619.460226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.460226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.939840 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -194.203 Base-Backbone interact. energy: -0.219 local terms energy: -187.577723 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -55.117 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -614.428088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.428088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.907626 (E_RNA) where: Base-Base interactions energy: -421.286 where: short stacking energy: -182.051 Base-Backbone interact. energy: -0.592 local terms energy: -193.029698 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -554.084417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.084417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.621358 (E_RNA) where: Base-Base interactions energy: -380.990 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.208 local terms energy: -173.423435 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -43.735 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: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -737.708022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.708022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.011847 (E_RNA) where: Base-Base interactions energy: -516.650 where: short stacking energy: -236.738 Base-Backbone interact. energy: 0.048 local terms energy: -221.409584 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -702.358562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.358562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.583083 (E_RNA) where: Base-Base interactions energy: -475.214 where: short stacking energy: -212.319 Base-Backbone interact. energy: -0.197 local terms energy: -227.172595 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -61.778 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: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -699.525410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.525410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.240534 (E_RNA) where: Base-Base interactions energy: -492.462 where: short stacking energy: -232.810 Base-Backbone interact. energy: -0.118 local terms energy: -207.661328 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -64.767 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -674.535930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.535930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.264832 (E_RNA) where: Base-Base interactions energy: -455.353 where: short stacking energy: -222.095 Base-Backbone interact. energy: -0.134 local terms energy: -219.778334 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -61.969 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: 158 Temperature: 1.100000 Total energy: -666.292875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.292875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.120818 (E_RNA) where: Base-Base interactions energy: -455.009 where: short stacking energy: -209.882 Base-Backbone interact. energy: -1.102 local terms energy: -211.009762 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -60.855 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: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -641.687306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.687306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.237457 (E_RNA) where: Base-Base interactions energy: -446.929 where: short stacking energy: -204.197 Base-Backbone interact. energy: -0.003 local terms energy: -195.305795 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -60.875 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -625.746328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.746328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.036089 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -187.267 Base-Backbone interact. energy: -0.572 local terms energy: -194.581870 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -616.986298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.986298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.597640 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -188.025 Base-Backbone interact. energy: 0.058 local terms energy: -189.025793 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -56.232 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -618.489547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.489547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.110743 (E_RNA) where: Base-Base interactions energy: -422.258 where: short stacking energy: -183.656 Base-Backbone interact. energy: -1.450 local terms energy: -195.402580 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -55.416 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -594.073513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.073513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261107 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -178.373 Base-Backbone interact. energy: -0.508 local terms energy: -187.665097 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -714.492376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.492376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.626288 (E_RNA) where: Base-Base interactions energy: -481.672 where: short stacking energy: -217.909 Base-Backbone interact. energy: -1.651 local terms energy: -231.302831 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -66.728 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -718.913436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.913436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.031582 (E_RNA) where: Base-Base interactions energy: -490.150 where: short stacking energy: -228.666 Base-Backbone interact. energy: -0.179 local terms energy: -228.702482 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -65.244 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -697.416651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.416651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.405399 (E_RNA) where: Base-Base interactions energy: -474.152 where: short stacking energy: -218.482 Base-Backbone interact. energy: -0.708 local terms energy: -223.544824 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -62.596 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -688.660801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.660801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.069580 (E_RNA) where: Base-Base interactions energy: -464.082 where: short stacking energy: -223.556 Base-Backbone interact. energy: -0.791 local terms energy: -224.196176 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -68.249 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -663.477475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.477475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.467429 (E_RNA) where: Base-Base interactions energy: -468.079 where: short stacking energy: -220.727 Base-Backbone interact. energy: 0.530 local terms energy: -196.918363 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -60.477 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -645.498793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.498793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.026472 (E_RNA) where: Base-Base interactions energy: -452.034 where: short stacking energy: -201.309 Base-Backbone interact. energy: -0.250 local terms energy: -193.742567 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -58.837 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -628.154265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.154265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.083219 (E_RNA) where: Base-Base interactions energy: -423.171 where: short stacking energy: -199.938 Base-Backbone interact. energy: 0.350 local terms energy: -206.262768 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -60.947 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: 159 Temperature: 1.250000 Total energy: -623.606227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.606227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.326792 (E_RNA) where: Base-Base interactions energy: -426.656 where: short stacking energy: -186.560 Base-Backbone interact. energy: -0.249 local terms energy: -197.421239 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -53.633 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -618.978777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.978777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.280198 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -196.550 Base-Backbone interact. energy: 1.393 local terms energy: -186.252676 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -57.708 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: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -570.134091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.134091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.467141 (E_RNA) where: Base-Base interactions energy: -410.593 where: short stacking energy: -174.793 Base-Backbone interact. energy: -0.080 local terms energy: -159.793838 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -725.016353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.016353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.636168 (E_RNA) where: Base-Base interactions energy: -494.509 where: short stacking energy: -230.687 Base-Backbone interact. energy: -0.161 local terms energy: -230.966167 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -65.819 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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -696.379299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.379299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.735752 (E_RNA) where: Base-Base interactions energy: -477.500 where: short stacking energy: -220.653 Base-Backbone interact. energy: -0.346 local terms energy: -218.889273 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -704.374496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.374496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.705789 (E_RNA) where: Base-Base interactions energy: -477.003 where: short stacking energy: -215.764 Base-Backbone interact. energy: -1.055 local terms energy: -226.647866 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -65.337 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: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -697.123280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.123280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.585659 (E_RNA) where: Base-Base interactions energy: -473.073 where: short stacking energy: -216.082 Base-Backbone interact. energy: -0.324 local terms energy: -224.189067 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -57.986 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: 160 Temperature: 1.100000 Total energy: -673.334244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.334244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.623300 (E_RNA) where: Base-Base interactions energy: -460.116 where: short stacking energy: -200.955 Base-Backbone interact. energy: -1.024 local terms energy: -212.483095 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -55.939 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: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -675.477123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.477123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.867604 (E_RNA) where: Base-Base interactions energy: -463.550 where: short stacking energy: -211.556 Base-Backbone interact. energy: -0.598 local terms energy: -211.719205 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -59.293 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -617.606384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.606384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.533454 (E_RNA) where: Base-Base interactions energy: -420.038 where: short stacking energy: -192.711 Base-Backbone interact. energy: -1.168 local terms energy: -197.327730 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -54.317 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: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -616.444200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.444200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.807468 (E_RNA) where: Base-Base interactions energy: -422.241 where: short stacking energy: -187.957 Base-Backbone interact. energy: -0.536 local terms energy: -195.030468 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -57.065 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: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -606.877279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.877279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.096900 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -181.057 Base-Backbone interact. energy: -0.634 local terms energy: -175.648414 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -560.307835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.307835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.843135 (E_RNA) where: Base-Base interactions energy: -374.416 where: short stacking energy: -167.985 Base-Backbone interact. energy: 2.173 local terms energy: -188.600621 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -725.931928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.931928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.260806 (E_RNA) where: Base-Base interactions energy: -489.603 where: short stacking energy: -233.637 Base-Backbone interact. energy: -0.638 local terms energy: -237.019490 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -67.660 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -707.393607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.393607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.638470 (E_RNA) where: Base-Base interactions energy: -488.627 where: short stacking energy: -224.175 Base-Backbone interact. energy: -0.043 local terms energy: -218.967811 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -62.613 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -693.624867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.624867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.384918 (E_RNA) where: Base-Base interactions energy: -471.267 where: short stacking energy: -219.663 Base-Backbone interact. energy: -0.865 local terms energy: -222.252092 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -61.533 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -697.600685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.600685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.055295 (E_RNA) where: Base-Base interactions energy: -482.714 where: short stacking energy: -226.581 Base-Backbone interact. energy: -0.202 local terms energy: -215.138745 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -62.493 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -674.382260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.382260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.161667 (E_RNA) where: Base-Base interactions energy: -452.641 where: short stacking energy: -223.044 Base-Backbone interact. energy: -0.107 local terms energy: -222.414139 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -63.053 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -661.514356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.514356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.931921 (E_RNA) where: Base-Base interactions energy: -455.347 where: short stacking energy: -209.088 Base-Backbone interact. energy: -0.820 local terms energy: -205.765467 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -63.729 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -605.542634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.542634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.896992 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -197.916 Base-Backbone interact. energy: 1.141 local terms energy: -187.739744 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -604.611679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.195701 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -192.401 Base-Backbone interact. energy: -1.915 local terms energy: -174.746184 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -48.730 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: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -597.221607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.221607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.065226 (E_RNA) where: Base-Base interactions energy: -412.371 where: short stacking energy: -193.595 Base-Backbone interact. energy: -0.143 local terms energy: -185.550715 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -57.581 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: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -569.673012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.673012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.458087 (E_RNA) where: Base-Base interactions energy: -389.531 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.381 local terms energy: -180.546008 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -45.423 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: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -722.285960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.285960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.561408 (E_RNA) where: Base-Base interactions energy: -503.017 where: short stacking energy: -243.196 Base-Backbone interact. energy: -0.062 local terms energy: -219.482348 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -67.510 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: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -703.488327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.488327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.031048 (E_RNA) where: Base-Base interactions energy: -483.448 where: short stacking energy: -214.062 Base-Backbone interact. energy: -0.087 local terms energy: -220.496167 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -63.636 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -706.615574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.615574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.343355 (E_RNA) where: Base-Base interactions energy: -501.579 where: short stacking energy: -215.336 Base-Backbone interact. energy: -0.776 local terms energy: -204.988896 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -61.234 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -671.802414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.802414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.966751 (E_RNA) where: Base-Base interactions energy: -462.948 where: short stacking energy: -208.783 Base-Backbone interact. energy: -1.067 local terms energy: -207.952386 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -65.192 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: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -655.360335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.360335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.398423 (E_RNA) where: Base-Base interactions energy: -454.827 where: short stacking energy: -193.537 Base-Backbone interact. energy: -0.625 local terms energy: -199.946285 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -58.281 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: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -650.258709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.258709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.068536 (E_RNA) where: Base-Base interactions energy: -449.539 where: short stacking energy: -201.995 Base-Backbone interact. energy: -0.652 local terms energy: -200.876840 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -630.853160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.853160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.266064 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -191.005 Base-Backbone interact. energy: 1.023 local terms energy: -199.477729 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -56.173 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: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -612.831294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.831294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.646279 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -187.991 Base-Backbone interact. energy: -0.607 local terms energy: -188.259925 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -587.456730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.456730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.008535 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -179.100 Base-Backbone interact. energy: -0.149 local terms energy: -175.469871 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -47.067 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: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -575.123993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.123993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.448928 (E_RNA) where: Base-Base interactions energy: -413.868 where: short stacking energy: -186.967 Base-Backbone interact. energy: -1.115 local terms energy: -161.466378 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -751.267308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.267308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.529122 (E_RNA) where: Base-Base interactions energy: -513.559 where: short stacking energy: -246.321 Base-Backbone interact. energy: -1.055 local terms energy: -236.914984 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -66.428 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: 163 Temperature: 0.950000 Total energy: -715.004417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.004417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.192241 (E_RNA) where: Base-Base interactions energy: -492.908 where: short stacking energy: -232.482 Base-Backbone interact. energy: -0.205 local terms energy: -223.079433 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -66.468 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: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -695.097355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.097355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.269276 (E_RNA) where: Base-Base interactions energy: -485.225 where: short stacking energy: -217.251 Base-Backbone interact. energy: -0.274 local terms energy: -210.770564 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -58.183 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -676.841454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.841454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.368340 (E_RNA) where: Base-Base interactions energy: -474.584 where: short stacking energy: -194.096 Base-Backbone interact. energy: -0.406 local terms energy: -202.378257 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -54.186 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -656.350731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.350731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.606325 (E_RNA) where: Base-Base interactions energy: -459.958 where: short stacking energy: -199.586 Base-Backbone interact. energy: -0.103 local terms energy: -196.544725 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -53.582 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -634.005121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.005121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.837487 (E_RNA) where: Base-Base interactions energy: -434.502 where: short stacking energy: -196.448 Base-Backbone interact. energy: 0.227 local terms energy: -200.562565 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -50.159 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: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -631.446838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.446838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.408309 (E_RNA) where: Base-Base interactions energy: -439.652 where: short stacking energy: -197.986 Base-Backbone interact. energy: 0.931 local terms energy: -193.687357 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -59.192 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -579.516791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.516791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.356260 (E_RNA) where: Base-Base interactions energy: -414.908 where: short stacking energy: -184.494 Base-Backbone interact. energy: -0.544 local terms energy: -164.904523 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -583.905747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.905747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.408146 (E_RNA) where: Base-Base interactions energy: -413.168 where: short stacking energy: -174.157 Base-Backbone interact. energy: -1.168 local terms energy: -170.072544 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -593.294254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.294254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.574830 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -186.864 Base-Backbone interact. energy: -0.155 local terms energy: -171.369155 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -45.700 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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -736.915854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.915854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.351880 (E_RNA) where: Base-Base interactions energy: -501.308 where: short stacking energy: -230.992 Base-Backbone interact. energy: 0.999 local terms energy: -237.042353 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -63.476 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -731.020993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.020993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.600112 (E_RNA) where: Base-Base interactions energy: -494.966 where: short stacking energy: -235.766 Base-Backbone interact. energy: -0.171 local terms energy: -236.463227 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -63.505 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: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -688.217559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.217559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.573025 (E_RNA) where: Base-Base interactions energy: -487.817 where: short stacking energy: -212.750 Base-Backbone interact. energy: -0.032 local terms energy: -200.723544 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -57.817 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -680.716344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.716344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.855364 (E_RNA) where: Base-Base interactions energy: -472.094 where: short stacking energy: -209.371 Base-Backbone interact. energy: -0.455 local terms energy: -209.306589 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -57.244 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -653.024935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.024935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.098262 (E_RNA) where: Base-Base interactions energy: -451.190 where: short stacking energy: -210.293 Base-Backbone interact. energy: 1.251 local terms energy: -208.159329 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -637.255731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.255731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.129022 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -190.501 Base-Backbone interact. energy: -0.054 local terms energy: -211.445107 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -56.938 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -628.225578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.225578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.602705 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -196.362 Base-Backbone interact. energy: -0.264 local terms energy: -199.931403 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -620.743637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.743637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.448021 (E_RNA) where: Base-Base interactions energy: -430.347 where: short stacking energy: -196.702 Base-Backbone interact. energy: -0.251 local terms energy: -190.849944 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -614.776787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.776787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.898221 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -189.920 Base-Backbone interact. energy: -0.182 local terms energy: -187.649549 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -59.819 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -587.041913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.041913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.750441 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -191.765 Base-Backbone interact. energy: -0.143 local terms energy: -167.126851 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -749.460369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.460369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.604933 (E_RNA) where: Base-Base interactions energy: -527.057 where: short stacking energy: -227.849 Base-Backbone interact. energy: -2.555 local terms energy: -219.991977 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -62.006 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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -714.719071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.719071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.069836 (E_RNA) where: Base-Base interactions energy: -511.003 where: short stacking energy: -226.279 Base-Backbone interact. energy: -0.744 local terms energy: -203.323010 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -61.274 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -705.398136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.398136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.627642 (E_RNA) where: Base-Base interactions energy: -484.244 where: short stacking energy: -219.710 Base-Backbone interact. energy: -0.006 local terms energy: -221.377419 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -59.404 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: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -676.277018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.277018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.804384 (E_RNA) where: Base-Base interactions energy: -479.075 where: short stacking energy: -222.443 Base-Backbone interact. energy: -0.815 local terms energy: -196.914532 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -664.107302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.107302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.876896 (E_RNA) where: Base-Base interactions energy: -457.583 where: short stacking energy: -206.944 Base-Backbone interact. energy: -0.429 local terms energy: -206.865351 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -54.084 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: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -644.602870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.602870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.518805 (E_RNA) where: Base-Base interactions energy: -449.091 where: short stacking energy: -211.922 Base-Backbone interact. energy: -0.151 local terms energy: -197.277442 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -57.069 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -625.551623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.551623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.647397 (E_RNA) where: Base-Base interactions energy: -443.631 where: short stacking energy: -201.907 Base-Backbone interact. energy: -1.284 local terms energy: -180.732569 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -57.865 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -639.840081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.840081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.399805 (E_RNA) where: Base-Base interactions energy: -448.353 where: short stacking energy: -201.760 Base-Backbone interact. energy: -0.620 local terms energy: -191.426549 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -65.776 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -602.735068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.735068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.495449 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -195.142 Base-Backbone interact. energy: -0.616 local terms energy: -187.356956 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -570.070859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.070859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.140305 (E_RNA) where: Base-Base interactions energy: -390.076 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.358 local terms energy: -180.706454 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -731.439541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.439541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.706150 (E_RNA) where: Base-Base interactions energy: -497.814 where: short stacking energy: -222.329 Base-Backbone interact. energy: -0.569 local terms energy: -233.322301 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -63.541 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -731.283912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.283912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.644651 (E_RNA) where: Base-Base interactions energy: -503.162 where: short stacking energy: -228.990 Base-Backbone interact. energy: -0.423 local terms energy: -228.059803 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -62.608 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: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -685.593611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.593611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.687305 (E_RNA) where: Base-Base interactions energy: -466.487 where: short stacking energy: -207.017 Base-Backbone interact. energy: -0.137 local terms energy: -219.063532 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -63.813 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: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -676.632836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.632836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.880158 (E_RNA) where: Base-Base interactions energy: -462.568 where: short stacking energy: -195.274 Base-Backbone interact. energy: 0.896 local terms energy: -215.207572 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -57.172 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: 166 Temperature: 1.100000 Total energy: -654.347066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.347066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.144117 (E_RNA) where: Base-Base interactions energy: -455.775 where: short stacking energy: -216.782 Base-Backbone interact. energy: -1.188 local terms energy: -198.180860 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -59.265 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -649.699131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.699131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.329328 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -206.308 Base-Backbone interact. energy: -0.010 local terms energy: -210.014224 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -58.106 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: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -638.199547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.199547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.408499 (E_RNA) where: Base-Base interactions energy: -455.070 where: short stacking energy: -199.203 Base-Backbone interact. energy: 0.342 local terms energy: -183.679673 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -624.600018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.600018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.323694 (E_RNA) where: Base-Base interactions energy: -422.774 where: short stacking energy: -184.860 Base-Backbone interact. energy: -0.174 local terms energy: -202.375667 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -57.728 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -580.793923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.793923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.089773 (E_RNA) where: Base-Base interactions energy: -413.356 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.059 local terms energy: -167.674963 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -587.192593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.192593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.051170 (E_RNA) where: Base-Base interactions energy: -405.844 where: short stacking energy: -181.611 Base-Backbone interact. energy: -0.586 local terms energy: -181.620733 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -746.754017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.754017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.526781 (E_RNA) where: Base-Base interactions energy: -508.180 where: short stacking energy: -222.243 Base-Backbone interact. energy: 0.023 local terms energy: -239.369782 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -65.032 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: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -720.576089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.576089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.404818 (E_RNA) where: Base-Base interactions energy: -502.651 where: short stacking energy: -234.633 Base-Backbone interact. energy: 0.152 local terms energy: -218.905779 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -63.364 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: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -702.189494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.189494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.550407 (E_RNA) where: Base-Base interactions energy: -481.155 where: short stacking energy: -219.450 Base-Backbone interact. energy: -0.301 local terms energy: -221.094887 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -62.291 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: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -696.068110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.068110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.655927 (E_RNA) where: Base-Base interactions energy: -478.705 where: short stacking energy: -210.808 Base-Backbone interact. energy: -0.426 local terms energy: -217.524727 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -659.168765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.168765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.743893 (E_RNA) where: Base-Base interactions energy: -449.092 where: short stacking energy: -211.568 Base-Backbone interact. energy: -1.086 local terms energy: -209.565813 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -55.752 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -665.886361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.886361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.489482 (E_RNA) where: Base-Base interactions energy: -453.723 where: short stacking energy: -207.291 Base-Backbone interact. energy: -0.513 local terms energy: -212.253653 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -627.754910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.754910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.399155 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -189.684 Base-Backbone interact. energy: -1.260 local terms energy: -190.378679 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -626.175432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.175432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.476132 (E_RNA) where: Base-Base interactions energy: -426.196 where: short stacking energy: -186.068 Base-Backbone interact. energy: 7.105 local terms energy: -208.384675 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -55.926 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -607.156453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.156453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.974395 (E_RNA) where: Base-Base interactions energy: -417.514 where: short stacking energy: -189.652 Base-Backbone interact. energy: -0.112 local terms energy: -190.347868 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -55.742 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -592.264485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.264485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.431178 (E_RNA) where: Base-Base interactions energy: -416.996 where: short stacking energy: -185.163 Base-Backbone interact. energy: 1.526 local terms energy: -176.961726 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -735.411552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.411552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.625405 (E_RNA) where: Base-Base interactions energy: -503.026 where: short stacking energy: -211.912 Base-Backbone interact. energy: -1.278 local terms energy: -231.321486 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -61.126 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: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -711.319511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.319511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.415222 (E_RNA) where: Base-Base interactions energy: -499.280 where: short stacking energy: -214.890 Base-Backbone interact. energy: -0.670 local terms energy: -211.465312 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -61.586 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: 168 Temperature: 1.000000 Total energy: -697.235453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.235453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.033644 (E_RNA) where: Base-Base interactions energy: -486.151 where: short stacking energy: -224.508 Base-Backbone interact. energy: -0.374 local terms energy: -211.509162 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -63.006 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: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -673.061213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.061213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.262304 (E_RNA) where: Base-Base interactions energy: -468.339 where: short stacking energy: -212.389 Base-Backbone interact. energy: -0.544 local terms energy: -204.379615 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -56.169 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: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -681.367282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.367282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.661325 (E_RNA) where: Base-Base interactions energy: -470.292 where: short stacking energy: -212.354 Base-Backbone interact. energy: -0.383 local terms energy: -210.985864 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -64.917 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: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -641.277239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.277239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.471543 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -206.364 Base-Backbone interact. energy: -0.219 local terms energy: -207.067937 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -60.217 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -601.069484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.069484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.678599 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -183.893 Base-Backbone interact. energy: 0.765 local terms energy: -176.809196 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -47.112 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: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -629.695445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.695445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.514431 (E_RNA) where: Base-Base interactions energy: -443.885 where: short stacking energy: -211.094 Base-Backbone interact. energy: -0.102 local terms energy: -186.527826 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -56.920 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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -633.713125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.713125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.397693 (E_RNA) where: Base-Base interactions energy: -426.523 where: short stacking energy: -193.265 Base-Backbone interact. energy: -0.324 local terms energy: -207.550748 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -52.320 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: 168 Temperature: 1.350000 Total energy: -552.619028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.619028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.045971 (E_RNA) where: Base-Base interactions energy: -387.670 where: short stacking energy: -167.858 Base-Backbone interact. energy: 4.034 local terms energy: -170.409078 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -38.565 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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -750.283534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.283534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.349405 (E_RNA) where: Base-Base interactions energy: -516.265 where: short stacking energy: -224.610 Base-Backbone interact. energy: 0.341 local terms energy: -234.425230 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -61.941 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: 169 Temperature: 0.950000 Total energy: -715.453210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.453210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.897402 (E_RNA) where: Base-Base interactions energy: -500.337 where: short stacking energy: -226.935 Base-Backbone interact. energy: -1.218 local terms energy: -214.342099 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -64.590 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -708.477305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.477305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.867863 (E_RNA) where: Base-Base interactions energy: -492.530 where: short stacking energy: -218.999 Base-Backbone interact. energy: -0.637 local terms energy: -215.701031 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -63.770 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: 169 Temperature: 1.050000 Total energy: -673.431220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.431220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.212289 (E_RNA) where: Base-Base interactions energy: -473.175 where: short stacking energy: -224.615 Base-Backbone interact. energy: -0.565 local terms energy: -203.472356 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -63.084 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -649.305750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.305750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.212558 (E_RNA) where: Base-Base interactions energy: -464.111 where: short stacking energy: -208.639 Base-Backbone interact. energy: -0.057 local terms energy: -186.044919 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -653.374761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.374761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.608241 (E_RNA) where: Base-Base interactions energy: -452.274 where: short stacking energy: -197.859 Base-Backbone interact. energy: -0.430 local terms energy: -200.903787 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -56.827 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: 169 Temperature: 1.200000 Total energy: -624.498095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.498095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.363389 (E_RNA) where: Base-Base interactions energy: -427.233 where: short stacking energy: -192.601 Base-Backbone interact. energy: -0.251 local terms energy: -197.879559 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -55.040 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -619.205958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.205958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.888952 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -192.358 Base-Backbone interact. energy: -0.065 local terms energy: -194.978031 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -599.383705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.383705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.970934 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -184.246 Base-Backbone interact. energy: 0.023 local terms energy: -175.892283 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -49.910 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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -559.559822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.559822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.608777 (E_RNA) where: Base-Base interactions energy: -405.950 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.870 local terms energy: -153.788530 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -755.807216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.807216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.347257 (E_RNA) where: Base-Base interactions energy: -517.976 where: short stacking energy: -233.045 Base-Backbone interact. energy: 0.286 local terms energy: -238.657792 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -68.311 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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -706.252144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.252144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.748147 (E_RNA) where: Base-Base interactions energy: -491.897 where: short stacking energy: -219.372 Base-Backbone interact. energy: -1.135 local terms energy: -213.716571 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -56.652 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: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -692.441568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.441568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.634463 (E_RNA) where: Base-Base interactions energy: -479.670 where: short stacking energy: -216.749 Base-Backbone interact. energy: 0.271 local terms energy: -213.234769 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -60.550 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -685.566218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.566218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.253367 (E_RNA) where: Base-Base interactions energy: -474.202 where: short stacking energy: -223.954 Base-Backbone interact. energy: -0.527 local terms energy: -211.524128 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -66.445 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -642.248648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.248648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.591423 (E_RNA) where: Base-Base interactions energy: -437.980 where: short stacking energy: -202.070 Base-Backbone interact. energy: -1.266 local terms energy: -204.345651 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -659.981470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.981470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.073888 (E_RNA) where: Base-Base interactions energy: -452.240 where: short stacking energy: -203.251 Base-Backbone interact. energy: -1.940 local terms energy: -205.894355 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -59.116 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -606.999575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.999575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.814717 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -186.975 Base-Backbone interact. energy: -0.162 local terms energy: -172.701931 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -51.270 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: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -615.673160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.673160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.568215 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -189.822 Base-Backbone interact. energy: -0.835 local terms energy: -190.930265 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -56.224 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: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -602.003478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.003478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.131716 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -190.580 Base-Backbone interact. energy: 0.974 local terms energy: -183.083067 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -51.359 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: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -607.524842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.524842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.228241 (E_RNA) where: Base-Base interactions energy: -403.370 where: short stacking energy: -178.009 Base-Backbone interact. energy: 0.246 local terms energy: -206.103707 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -58.375 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -744.591577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.591577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.814678 (E_RNA) where: Base-Base interactions energy: -524.143 where: short stacking energy: -233.528 Base-Backbone interact. energy: -1.358 local terms energy: -219.314276 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -67.327 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -715.546177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.546177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.836664 (E_RNA) where: Base-Base interactions energy: -495.949 where: short stacking energy: -221.237 Base-Backbone interact. energy: -1.102 local terms energy: -218.785904 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -59.565 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -704.266659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.266659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.977364 (E_RNA) where: Base-Base interactions energy: -477.240 where: short stacking energy: -228.177 Base-Backbone interact. energy: -0.702 local terms energy: -227.034699 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -64.450 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: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -705.169888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.169888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.386867 (E_RNA) where: Base-Base interactions energy: -482.852 where: short stacking energy: -225.368 Base-Backbone interact. energy: -0.006 local terms energy: -222.528986 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -68.239 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: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -640.745438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.745438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.230176 (E_RNA) where: Base-Base interactions energy: -443.828 where: short stacking energy: -182.174 Base-Backbone interact. energy: -0.982 local terms energy: -196.420555 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -625.171853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.171853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.239031 (E_RNA) where: Base-Base interactions energy: -430.511 where: short stacking energy: -182.902 Base-Backbone interact. energy: -0.856 local terms energy: -195.871195 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -617.877158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.877158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.913129 (E_RNA) where: Base-Base interactions energy: -433.375 where: short stacking energy: -190.130 Base-Backbone interact. energy: -0.069 local terms energy: -185.469016 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -620.139338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.139338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.459470 (E_RNA) where: Base-Base interactions energy: -419.163 where: short stacking energy: -192.092 Base-Backbone interact. energy: -0.363 local terms energy: -200.933886 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -617.912747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.912747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.952927 (E_RNA) where: Base-Base interactions energy: -430.169 where: short stacking energy: -189.325 Base-Backbone interact. energy: 0.128 local terms energy: -188.912118 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -57.387 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: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -593.361094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.361094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.077608 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -176.286 Base-Backbone interact. energy: 0.585 local terms energy: -184.345833 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -56.692 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: 172 Temperature: 0.900000 Total energy: -747.963613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.963613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.288577 (E_RNA) where: Base-Base interactions energy: -521.767 where: short stacking energy: -236.681 Base-Backbone interact. energy: -1.094 local terms energy: -225.427663 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -67.483 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: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -707.801686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.801686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.995080 (E_RNA) where: Base-Base interactions energy: -479.444 where: short stacking energy: -222.062 Base-Backbone interact. energy: 0.114 local terms energy: -228.665383 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -66.021 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -710.789624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.789624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.911107 (E_RNA) where: Base-Base interactions energy: -486.809 where: short stacking energy: -218.725 Base-Backbone interact. energy: -0.675 local terms energy: -224.426778 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -62.884 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -680.873306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.873306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.251665 (E_RNA) where: Base-Base interactions energy: -473.978 where: short stacking energy: -218.033 Base-Backbone interact. energy: -0.695 local terms energy: -206.578852 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -61.209 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: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -650.724564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.724564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.152786 (E_RNA) where: Base-Base interactions energy: -453.791 where: short stacking energy: -191.750 Base-Backbone interact. energy: 1.510 local terms energy: -198.871519 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -660.778664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.778664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.163787 (E_RNA) where: Base-Base interactions energy: -454.033 where: short stacking energy: -211.175 Base-Backbone interact. energy: -1.321 local terms energy: -205.809542 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -58.364 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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -635.085501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.085501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.046503 (E_RNA) where: Base-Base interactions energy: -436.310 where: short stacking energy: -204.402 Base-Backbone interact. energy: -0.646 local terms energy: -199.090389 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -58.741 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -612.446016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.446016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.097510 (E_RNA) where: Base-Base interactions energy: -423.128 where: short stacking energy: -178.209 Base-Backbone interact. energy: -0.390 local terms energy: -189.579905 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -608.090832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.090832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.624881 (E_RNA) where: Base-Base interactions energy: -422.801 where: short stacking energy: -188.672 Base-Backbone interact. energy: -0.160 local terms energy: -185.663559 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -53.438 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: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -594.012928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.012928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.336100 (E_RNA) where: Base-Base interactions energy: -422.914 where: short stacking energy: -189.906 Base-Backbone interact. energy: -0.162 local terms energy: -172.260710 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -46.879 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: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -743.155258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.155258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.471865 (E_RNA) where: Base-Base interactions energy: -511.428 where: short stacking energy: -230.169 Base-Backbone interact. energy: -0.555 local terms energy: -231.488872 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -66.641 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -711.091773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.091773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.176752 (E_RNA) where: Base-Base interactions energy: -486.176 where: short stacking energy: -217.304 Base-Backbone interact. energy: -0.082 local terms energy: -224.918785 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -60.776 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: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -676.636316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.636316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.804870 (E_RNA) where: Base-Base interactions energy: -465.467 where: short stacking energy: -214.652 Base-Backbone interact. energy: -0.211 local terms energy: -211.127332 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -57.382 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -671.658825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.658825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.452533 (E_RNA) where: Base-Base interactions energy: -449.648 where: short stacking energy: -200.960 Base-Backbone interact. energy: -0.690 local terms energy: -222.114533 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -667.913889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.913889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.272671 (E_RNA) where: Base-Base interactions energy: -469.383 where: short stacking energy: -211.807 Base-Backbone interact. energy: 2.229 local terms energy: -201.118869 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -57.879 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: 173 Temperature: 1.150000 Total energy: -658.509860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.509860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.169877 (E_RNA) where: Base-Base interactions energy: -461.615 where: short stacking energy: -205.248 Base-Backbone interact. energy: -0.675 local terms energy: -196.879616 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -59.110 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -641.698691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.698691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.021241 (E_RNA) where: Base-Base interactions energy: -447.538 where: short stacking energy: -202.526 Base-Backbone interact. energy: -0.840 local terms energy: -193.642717 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -56.250 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -618.984510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.984510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.225541 (E_RNA) where: Base-Base interactions energy: -429.882 where: short stacking energy: -199.000 Base-Backbone interact. energy: -0.467 local terms energy: -189.876231 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -57.077 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: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -602.622746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.622746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.932417 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -181.171 Base-Backbone interact. energy: -0.690 local terms energy: -192.468679 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -586.619710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.619710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.167106 (E_RNA) where: Base-Base interactions energy: -411.512 where: short stacking energy: -194.605 Base-Backbone interact. energy: -0.052 local terms energy: -175.603488 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -51.057 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: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -738.595129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.595129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.355701 (E_RNA) where: Base-Base interactions energy: -507.205 where: short stacking energy: -230.803 Base-Backbone interact. energy: -0.957 local terms energy: -231.193605 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -65.628 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: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -709.261286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.261286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.474842 (E_RNA) where: Base-Base interactions energy: -486.855 where: short stacking energy: -225.421 Base-Backbone interact. energy: 0.094 local terms energy: -222.713961 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -59.766 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -699.405566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.405566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.759100 (E_RNA) where: Base-Base interactions energy: -476.260 where: short stacking energy: -220.484 Base-Backbone interact. energy: -0.931 local terms energy: -222.568119 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -61.089 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: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -688.914362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.914362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.068122 (E_RNA) where: Base-Base interactions energy: -467.672 where: short stacking energy: -216.497 Base-Backbone interact. energy: -0.012 local terms energy: -221.384222 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -65.200 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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -665.126792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.126792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.247526 (E_RNA) where: Base-Base interactions energy: -473.125 where: short stacking energy: -189.954 Base-Backbone interact. energy: 0.584 local terms energy: -192.706456 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -55.114 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -649.646810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.646810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.701760 (E_RNA) where: Base-Base interactions energy: -438.733 where: short stacking energy: -200.212 Base-Backbone interact. energy: -0.789 local terms energy: -211.179777 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -57.165 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: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -624.939478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.939478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.586634 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -198.598 Base-Backbone interact. energy: -0.085 local terms energy: -184.254637 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -53.315 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: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -622.675305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.675305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.381619 (E_RNA) where: Base-Base interactions energy: -438.557 where: short stacking energy: -186.203 Base-Backbone interact. energy: 1.176 local terms energy: -186.000194 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -55.969 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -582.825354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.825354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149727 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -182.831 Base-Backbone interact. energy: -0.684 local terms energy: -164.114715 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -572.392803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.262365 (E_RNA) where: Base-Base interactions energy: -401.985 where: short stacking energy: -172.540 Base-Backbone interact. energy: -0.043 local terms energy: -171.234111 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -53.104 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: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -739.737115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.737115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.044587 (E_RNA) where: Base-Base interactions energy: -520.450 where: short stacking energy: -231.655 Base-Backbone interact. energy: 0.025 local terms energy: -219.619809 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -59.809 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: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -707.145798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.145798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.366081 (E_RNA) where: Base-Base interactions energy: -489.038 where: short stacking energy: -214.019 Base-Backbone interact. energy: -1.052 local terms energy: -217.276096 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -60.169 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -714.033988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.033988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.128318 (E_RNA) where: Base-Base interactions energy: -484.204 where: short stacking energy: -226.943 Base-Backbone interact. energy: -1.288 local terms energy: -228.636968 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -70.023 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: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -688.262352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.262352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.795808 (E_RNA) where: Base-Base interactions energy: -477.351 where: short stacking energy: -231.931 Base-Backbone interact. energy: -0.194 local terms energy: -211.250079 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -65.537 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -662.294677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.294677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.618491 (E_RNA) where: Base-Base interactions energy: -452.897 where: short stacking energy: -199.460 Base-Backbone interact. energy: -0.219 local terms energy: -209.502107 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -61.519 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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -653.741822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.741822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.756721 (E_RNA) where: Base-Base interactions energy: -444.683 where: short stacking energy: -204.013 Base-Backbone interact. energy: -0.424 local terms energy: -209.650102 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -60.832 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -639.618273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.618273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.728802 (E_RNA) where: Base-Base interactions energy: -444.536 where: short stacking energy: -200.443 Base-Backbone interact. energy: 1.386 local terms energy: -196.578243 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -55.115 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: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -631.531814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.531814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.895555 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -204.592 Base-Backbone interact. energy: -0.817 local terms energy: -190.975237 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -59.016 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: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -577.125668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.125668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.963554 (E_RNA) where: Base-Base interactions energy: -397.252 where: short stacking energy: -184.074 Base-Backbone interact. energy: -0.205 local terms energy: -180.506447 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -573.807716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.807716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.729632 (E_RNA) where: Base-Base interactions energy: -392.019 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.013 local terms energy: -183.698230 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -745.868120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.868120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.281561 (E_RNA) where: Base-Base interactions energy: -527.051 where: short stacking energy: -236.709 Base-Backbone interact. energy: -0.234 local terms energy: -218.996632 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -63.531 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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -716.006094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.006094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.325688 (E_RNA) where: Base-Base interactions energy: -493.460 where: short stacking energy: -225.332 Base-Backbone interact. energy: -0.269 local terms energy: -222.597122 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -61.553 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: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -705.512804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.512804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.874778 (E_RNA) where: Base-Base interactions energy: -490.034 where: short stacking energy: -227.392 Base-Backbone interact. energy: 0.338 local terms energy: -216.178297 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -67.318 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: 176 Temperature: 1.050000 Total energy: -707.418936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.418936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.773440 (E_RNA) where: Base-Base interactions energy: -475.972 where: short stacking energy: -215.024 Base-Backbone interact. energy: -1.088 local terms energy: -230.713191 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -67.774 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -670.746957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.746957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.317622 (E_RNA) where: Base-Base interactions energy: -456.157 where: short stacking energy: -191.293 Base-Backbone interact. energy: -0.231 local terms energy: -214.929630 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -659.612147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.612147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.194058 (E_RNA) where: Base-Base interactions energy: -451.562 where: short stacking energy: -203.413 Base-Backbone interact. energy: -1.256 local terms energy: -207.375501 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -59.942 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -616.421022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.421022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.679997 (E_RNA) where: Base-Base interactions energy: -442.385 where: short stacking energy: -206.310 Base-Backbone interact. energy: -0.319 local terms energy: -173.975585 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -615.238384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.238384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.880089 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -191.519 Base-Backbone interact. energy: -0.681 local terms energy: -185.214825 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -55.737 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -595.210441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.210441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.247583 (E_RNA) where: Base-Base interactions energy: -402.718 where: short stacking energy: -158.269 Base-Backbone interact. energy: 0.150 local terms energy: -194.679131 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.305 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: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -572.714390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.714390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.397868 (E_RNA) where: Base-Base interactions energy: -404.557 where: short stacking energy: -177.261 Base-Backbone interact. energy: -0.059 local terms energy: -168.781953 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -757.263360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.263360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.984406 (E_RNA) where: Base-Base interactions energy: -526.414 where: short stacking energy: -233.760 Base-Backbone interact. energy: -0.027 local terms energy: -231.544106 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -64.051 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -721.370453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.370453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.739855 (E_RNA) where: Base-Base interactions energy: -496.328 where: short stacking energy: -230.798 Base-Backbone interact. energy: -0.785 local terms energy: -224.626788 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -66.614 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -703.673075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.673075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.173506 (E_RNA) where: Base-Base interactions energy: -481.489 where: short stacking energy: -221.691 Base-Backbone interact. energy: -0.499 local terms energy: -222.185585 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -64.317 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: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -679.393695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.393695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.603591 (E_RNA) where: Base-Base interactions energy: -481.732 where: short stacking energy: -209.761 Base-Backbone interact. energy: -0.459 local terms energy: -197.412531 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -679.585477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.585477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.093266 (E_RNA) where: Base-Base interactions energy: -463.459 where: short stacking energy: -205.902 Base-Backbone interact. energy: -1.970 local terms energy: -214.664467 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -67.335 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -652.068801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.068801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.849953 (E_RNA) where: Base-Base interactions energy: -460.383 where: short stacking energy: -211.552 Base-Backbone interact. energy: -1.230 local terms energy: -191.236943 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -643.502040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.502040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.589031 (E_RNA) where: Base-Base interactions energy: -446.923 where: short stacking energy: -192.123 Base-Backbone interact. energy: -0.090 local terms energy: -196.575175 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -620.400983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.400983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.316310 (E_RNA) where: Base-Base interactions energy: -431.532 where: short stacking energy: -184.855 Base-Backbone interact. energy: 0.958 local terms energy: -190.742215 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -53.828 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: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -588.914910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.914910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.521577 (E_RNA) where: Base-Base interactions energy: -412.372 where: short stacking energy: -174.811 Base-Backbone interact. energy: -0.448 local terms energy: -178.702226 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 2.607 (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: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -581.176838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.176838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.953248 (E_RNA) where: Base-Base interactions energy: -402.442 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.085 local terms energy: -179.425627 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -725.872683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.872683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.233936 (E_RNA) where: Base-Base interactions energy: -511.511 where: short stacking energy: -223.049 Base-Backbone interact. energy: -0.761 local terms energy: -213.962160 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -60.607 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -702.883221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.883221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.035103 (E_RNA) where: Base-Base interactions energy: -474.580 where: short stacking energy: -220.460 Base-Backbone interact. energy: -0.344 local terms energy: -228.111294 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -62.142 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: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -695.151929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.151929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.362465 (E_RNA) where: Base-Base interactions energy: -482.018 where: short stacking energy: -224.675 Base-Backbone interact. energy: -0.888 local terms energy: -212.456268 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -65.998 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -696.749706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.749706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.946389 (E_RNA) where: Base-Base interactions energy: -489.860 where: short stacking energy: -213.528 Base-Backbone interact. energy: -0.297 local terms energy: -206.789348 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -61.004 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -672.914507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.914507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.804506 (E_RNA) where: Base-Base interactions energy: -477.269 where: short stacking energy: -212.550 Base-Backbone interact. energy: 0.633 local terms energy: -197.168475 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -61.675 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -636.280878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.280878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.009510 (E_RNA) where: Base-Base interactions energy: -440.247 where: short stacking energy: -206.408 Base-Backbone interact. energy: -0.008 local terms energy: -196.755199 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -57.884 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: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -627.064588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.064588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.140432 (E_RNA) where: Base-Base interactions energy: -441.933 where: short stacking energy: -200.314 Base-Backbone interact. energy: -0.501 local terms energy: -184.706914 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -52.455 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: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -600.009618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.009618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.330400 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -178.454 Base-Backbone interact. energy: 2.267 local terms energy: -187.175091 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -604.961505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.961505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.069227 (E_RNA) where: Base-Base interactions energy: -409.076 where: short stacking energy: -182.321 Base-Backbone interact. energy: 0.392 local terms energy: -197.385214 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -603.894557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.894557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.390371 (E_RNA) where: Base-Base interactions energy: -420.257 where: short stacking energy: -189.667 Base-Backbone interact. energy: -0.030 local terms energy: -184.104153 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -53.137 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -724.978317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.978317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.284331 (E_RNA) where: Base-Base interactions energy: -503.709 where: short stacking energy: -215.125 Base-Backbone interact. energy: -0.296 local terms energy: -221.278646 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -61.964 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -709.800513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.800513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.577792 (E_RNA) where: Base-Base interactions energy: -484.023 where: short stacking energy: -226.531 Base-Backbone interact. energy: 1.549 local terms energy: -228.103979 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -68.638 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -688.730631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.730631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.576840 (E_RNA) where: Base-Base interactions energy: -479.336 where: short stacking energy: -214.868 Base-Backbone interact. energy: -0.155 local terms energy: -210.086298 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -63.154 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: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -691.393793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.393793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.753173 (E_RNA) where: Base-Base interactions energy: -490.875 where: short stacking energy: -214.354 Base-Backbone interact. energy: -0.217 local terms energy: -200.661196 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -671.487550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.487550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.631277 (E_RNA) where: Base-Base interactions energy: -455.257 where: short stacking energy: -196.690 Base-Backbone interact. energy: -1.733 local terms energy: -215.641396 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -61.681 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -650.827919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.827919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.288105 (E_RNA) where: Base-Base interactions energy: -448.567 where: short stacking energy: -207.707 Base-Backbone interact. energy: -0.030 local terms energy: -202.691474 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -58.378 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: 179 Temperature: 1.200000 Total energy: -645.747878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.747878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.242901 (E_RNA) where: Base-Base interactions energy: -445.240 where: short stacking energy: -207.807 Base-Backbone interact. energy: 0.647 local terms energy: -201.650574 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -64.289 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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -617.768697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.768697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.486483 (E_RNA) where: Base-Base interactions energy: -448.816 where: short stacking energy: -204.322 Base-Backbone interact. energy: 0.176 local terms energy: -169.845527 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -610.621678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.621678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.329685 (E_RNA) where: Base-Base interactions energy: -411.742 where: short stacking energy: -173.766 Base-Backbone interact. energy: -0.620 local terms energy: -198.967831 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -554.069821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.069821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.844280 (E_RNA) where: Base-Base interactions energy: -380.118 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.812 local terms energy: -174.915071 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 1.774 (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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -732.767532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.767532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.910078 (E_RNA) where: Base-Base interactions energy: -500.270 where: short stacking energy: -226.716 Base-Backbone interact. energy: -0.434 local terms energy: -232.206385 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -68.465 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -710.249145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.249145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.516769 (E_RNA) where: Base-Base interactions energy: -493.321 where: short stacking energy: -223.579 Base-Backbone interact. energy: -0.688 local terms energy: -216.507665 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -59.581 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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -692.346972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.346972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.838351 (E_RNA) where: Base-Base interactions energy: -475.563 where: short stacking energy: -210.142 Base-Backbone interact. energy: 0.638 local terms energy: -217.913388 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -56.314 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: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -674.146443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.146443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.738660 (E_RNA) where: Base-Base interactions energy: -470.271 where: short stacking energy: -218.476 Base-Backbone interact. energy: -0.682 local terms energy: -203.785834 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -57.228 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -672.577951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.577951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.971297 (E_RNA) where: Base-Base interactions energy: -463.500 where: short stacking energy: -210.674 Base-Backbone interact. energy: 0.746 local terms energy: -210.217493 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -58.548 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: 180 Temperature: 1.150000 Total energy: -640.370895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.370895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.625942 (E_RNA) where: Base-Base interactions energy: -437.159 where: short stacking energy: -190.561 Base-Backbone interact. energy: -0.425 local terms energy: -204.041299 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -54.366 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: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -628.459939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.459939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.047959 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -185.758 Base-Backbone interact. energy: -0.920 local terms energy: -188.503224 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -642.069206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.069206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.532022 (E_RNA) where: Base-Base interactions energy: -453.214 where: short stacking energy: -203.498 Base-Backbone interact. energy: -1.880 local terms energy: -187.437434 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -58.527 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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -583.162042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550939 (E_RNA) where: Base-Base interactions energy: -406.929 where: short stacking energy: -181.464 Base-Backbone interact. energy: -0.760 local terms energy: -176.861763 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -48.837 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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -579.558998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.558998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.321744 (E_RNA) where: Base-Base interactions energy: -394.570 where: short stacking energy: -181.671 Base-Backbone interact. energy: -0.098 local terms energy: -185.653985 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -713.501110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.501110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.922880 (E_RNA) where: Base-Base interactions energy: -490.302 where: short stacking energy: -235.952 Base-Backbone interact. energy: -0.049 local terms energy: -224.572116 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -65.907 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -714.417553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.417553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.635432 (E_RNA) where: Base-Base interactions energy: -496.767 where: short stacking energy: -208.858 Base-Backbone interact. energy: -0.421 local terms energy: -217.446640 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -60.099 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -686.765040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.765040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.195877 (E_RNA) where: Base-Base interactions energy: -474.553 where: short stacking energy: -219.763 Base-Backbone interact. energy: -0.004 local terms energy: -212.639031 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -59.134 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: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -676.230106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.230106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.020615 (E_RNA) where: Base-Base interactions energy: -455.083 where: short stacking energy: -206.117 Base-Backbone interact. energy: 0.861 local terms energy: -222.798541 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -60.924 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: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -662.072129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.072129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.415717 (E_RNA) where: Base-Base interactions energy: -452.308 where: short stacking energy: -216.603 Base-Backbone interact. energy: -0.067 local terms energy: -210.040548 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -58.365 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: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -643.364612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.364612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.925959 (E_RNA) where: Base-Base interactions energy: -446.386 where: short stacking energy: -211.665 Base-Backbone interact. energy: -0.067 local terms energy: -197.473254 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -623.214260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.214260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.060101 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -200.098 Base-Backbone interact. energy: -0.421 local terms energy: -192.565951 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -63.157 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: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -616.653771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.653771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.480948 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -200.171 Base-Backbone interact. energy: 1.782 local terms energy: -194.228307 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -57.408 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -597.985267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.985267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.135829 (E_RNA) where: Base-Base interactions energy: -413.701 where: short stacking energy: -184.903 Base-Backbone interact. energy: -1.554 local terms energy: -182.880334 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -50.970 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -590.071484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.071484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779477 (E_RNA) where: Base-Base interactions energy: -411.060 where: short stacking energy: -177.087 Base-Backbone interact. energy: -1.431 local terms energy: -178.287858 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -47.236 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: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -716.316531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.316531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.496414 (E_RNA) where: Base-Base interactions energy: -508.588 where: short stacking energy: -211.407 Base-Backbone interact. energy: -0.861 local terms energy: -207.047387 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -52.623 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -708.760236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.760236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.140371 (E_RNA) where: Base-Base interactions energy: -485.526 where: short stacking energy: -219.767 Base-Backbone interact. energy: 0.174 local terms energy: -223.788014 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -64.994 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -702.855855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.855855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.466009 (E_RNA) where: Base-Base interactions energy: -478.420 where: short stacking energy: -219.542 Base-Backbone interact. energy: -0.214 local terms energy: -224.832526 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -60.401 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -690.485200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.485200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.251429 (E_RNA) where: Base-Base interactions energy: -473.578 where: short stacking energy: -212.672 Base-Backbone interact. energy: -0.097 local terms energy: -217.575867 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -61.698 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -666.430455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.430455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.955208 (E_RNA) where: Base-Base interactions energy: -456.851 where: short stacking energy: -211.717 Base-Backbone interact. energy: -0.244 local terms energy: -209.860408 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -65.593 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -642.092208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.092208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.785625 (E_RNA) where: Base-Base interactions energy: -459.084 where: short stacking energy: -208.434 Base-Backbone interact. energy: -0.635 local terms energy: -183.066841 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -610.625060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.625060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.567094 (E_RNA) where: Base-Base interactions energy: -417.745 where: short stacking energy: -185.733 Base-Backbone interact. energy: -0.433 local terms energy: -194.389096 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -609.776551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.776551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.289609 (E_RNA) where: Base-Base interactions energy: -422.881 where: short stacking energy: -193.549 Base-Backbone interact. energy: -1.035 local terms energy: -186.373111 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -602.223827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.223827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.140655 (E_RNA) where: Base-Base interactions energy: -427.938 where: short stacking energy: -180.840 Base-Backbone interact. energy: -0.498 local terms energy: -174.704550 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -43.664 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: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -558.031063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.031063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.836074 (E_RNA) where: Base-Base interactions energy: -386.812 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.057 local terms energy: -174.966608 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -729.239559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.239559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.714291 (E_RNA) where: Base-Base interactions energy: -504.848 where: short stacking energy: -217.491 Base-Backbone interact. energy: -1.192 local terms energy: -223.674200 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -62.414 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: 183 Temperature: 0.950000 Total energy: -707.202173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.202173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.661643 (E_RNA) where: Base-Base interactions energy: -486.023 where: short stacking energy: -230.859 Base-Backbone interact. energy: -0.163 local terms energy: -221.475527 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -67.139 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: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -679.177403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.177403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.814004 (E_RNA) where: Base-Base interactions energy: -470.412 where: short stacking energy: -223.715 Base-Backbone interact. energy: -0.682 local terms energy: -208.720419 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -58.212 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: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -701.981211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.981211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.168692 (E_RNA) where: Base-Base interactions energy: -491.650 where: short stacking energy: -219.665 Base-Backbone interact. energy: 4.301 local terms energy: -214.819631 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -62.063 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: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -675.027766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.027766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.505133 (E_RNA) where: Base-Base interactions energy: -468.252 where: short stacking energy: -215.094 Base-Backbone interact. energy: 0.270 local terms energy: -207.523458 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -54.115 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -642.732898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.732898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.253381 (E_RNA) where: Base-Base interactions energy: -444.433 where: short stacking energy: -190.862 Base-Backbone interact. energy: -0.583 local terms energy: -198.237611 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -57.680 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -615.379217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.379217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.216484 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -193.916 Base-Backbone interact. energy: -0.263 local terms energy: -189.378467 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -52.436 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: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -608.129741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.129741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.323775 (E_RNA) where: Base-Base interactions energy: -432.503 where: short stacking energy: -177.484 Base-Backbone interact. energy: -0.333 local terms energy: -176.487935 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -602.490629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.490629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.060846 (E_RNA) where: Base-Base interactions energy: -404.681 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.282 local terms energy: -198.097451 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -56.086 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: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -554.869082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.869082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847296 (E_RNA) where: Base-Base interactions energy: -377.263 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.157 local terms energy: -178.426898 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -45.094 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: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -711.044568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.044568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.110046 (E_RNA) where: Base-Base interactions energy: -483.741 where: short stacking energy: -226.306 Base-Backbone interact. energy: -3.154 local terms energy: -224.215086 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -64.307 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -724.750052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.750052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.139625 (E_RNA) where: Base-Base interactions energy: -498.123 where: short stacking energy: -219.417 Base-Backbone interact. energy: 0.341 local terms energy: -227.358453 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -63.417 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: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -686.725010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.725010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.153452 (E_RNA) where: Base-Base interactions energy: -475.420 where: short stacking energy: -219.020 Base-Backbone interact. energy: -0.118 local terms energy: -211.615057 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -673.512948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.512948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.203226 (E_RNA) where: Base-Base interactions energy: -466.943 where: short stacking energy: -209.559 Base-Backbone interact. energy: -1.183 local terms energy: -206.077033 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -59.783 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -674.406046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.406046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.420768 (E_RNA) where: Base-Base interactions energy: -449.775 where: short stacking energy: -210.209 Base-Backbone interact. energy: 1.508 local terms energy: -228.153955 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -61.478 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -635.074936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.074936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.557636 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -206.328 Base-Backbone interact. energy: -0.838 local terms energy: -202.049178 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -58.652 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: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -649.001948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.001948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.143520 (E_RNA) where: Base-Base interactions energy: -450.754 where: short stacking energy: -197.000 Base-Backbone interact. energy: -0.824 local terms energy: -197.565156 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -62.080 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -616.568676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.568676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.883930 (E_RNA) where: Base-Base interactions energy: -423.749 where: short stacking energy: -181.382 Base-Backbone interact. energy: -0.209 local terms energy: -192.926277 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -572.730886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.730886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.008735 (E_RNA) where: Base-Base interactions energy: -398.161 where: short stacking energy: -178.379 Base-Backbone interact. energy: -0.099 local terms energy: -175.748750 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -47.166 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: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -553.617732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.617732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.300507 (E_RNA) where: Base-Base interactions energy: -384.924 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.273 local terms energy: -169.103035 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -726.968547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.968547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.654237 (E_RNA) where: Base-Base interactions energy: -493.484 where: short stacking energy: -232.843 Base-Backbone interact. energy: -0.134 local terms energy: -234.035965 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -69.140 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -722.847663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.847663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.084516 (E_RNA) where: Base-Base interactions energy: -506.105 where: short stacking energy: -222.081 Base-Backbone interact. energy: -0.581 local terms energy: -216.399186 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -62.304 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: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -696.107592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.107592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.524748 (E_RNA) where: Base-Base interactions energy: -476.711 where: short stacking energy: -226.812 Base-Backbone interact. energy: -0.071 local terms energy: -219.743657 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -66.375 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: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -677.774075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.774075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.114401 (E_RNA) where: Base-Base interactions energy: -465.730 where: short stacking energy: -222.403 Base-Backbone interact. energy: -0.131 local terms energy: -212.253685 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -62.001 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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -667.912141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.912141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.429891 (E_RNA) where: Base-Base interactions energy: -468.782 where: short stacking energy: -220.493 Base-Backbone interact. energy: -0.493 local terms energy: -199.154904 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -57.923 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: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -633.575720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.575720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.955077 (E_RNA) where: Base-Base interactions energy: -431.305 where: short stacking energy: -190.861 Base-Backbone interact. energy: -0.324 local terms energy: -202.325423 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -53.897 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: 185 Temperature: 1.200000 Total energy: -625.811368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.811368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.106700 (E_RNA) where: Base-Base interactions energy: -429.724 where: short stacking energy: -186.708 Base-Backbone interact. energy: -2.017 local terms energy: -194.365902 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -623.399641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.399641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.252650 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -200.506 Base-Backbone interact. energy: -1.062 local terms energy: -186.068281 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -586.441593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.441593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.405683 (E_RNA) where: Base-Base interactions energy: -405.318 where: short stacking energy: -178.482 Base-Backbone interact. energy: -0.540 local terms energy: -181.547266 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -57.138 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: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -585.235721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.235721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092742 (E_RNA) where: Base-Base interactions energy: -410.490 where: short stacking energy: -185.409 Base-Backbone interact. energy: -1.955 local terms energy: -173.648104 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -54.310 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: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -726.210167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.210167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.438619 (E_RNA) where: Base-Base interactions energy: -509.282 where: short stacking energy: -217.824 Base-Backbone interact. energy: -0.242 local terms energy: -216.914495 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -59.301 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -725.538670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.538670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.901059 (E_RNA) where: Base-Base interactions energy: -494.558 where: short stacking energy: -223.127 Base-Backbone interact. energy: -0.081 local terms energy: -231.261389 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -63.072 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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -689.864523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.864523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.277801 (E_RNA) where: Base-Base interactions energy: -486.073 where: short stacking energy: -227.661 Base-Backbone interact. energy: -0.119 local terms energy: -204.086056 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -60.895 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: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -681.209218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.209218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.566944 (E_RNA) where: Base-Base interactions energy: -475.615 where: short stacking energy: -221.620 Base-Backbone interact. energy: -0.115 local terms energy: -205.836386 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -61.084 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -675.117367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.117367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.651095 (E_RNA) where: Base-Base interactions energy: -465.949 where: short stacking energy: -212.544 Base-Backbone interact. energy: -0.105 local terms energy: -209.597453 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -66.205 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -639.061557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.061557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.393650 (E_RNA) where: Base-Base interactions energy: -434.425 where: short stacking energy: -193.561 Base-Backbone interact. energy: -1.083 local terms energy: -203.885668 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -55.826 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -640.947909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.947909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.370620 (E_RNA) where: Base-Base interactions energy: -447.148 where: short stacking energy: -209.077 Base-Backbone interact. energy: -0.904 local terms energy: -193.318854 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -618.377871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.377871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.600472 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -197.047 Base-Backbone interact. energy: -0.527 local terms energy: -180.981714 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -56.899 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -567.982479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.515227 (E_RNA) where: Base-Base interactions energy: -397.617 where: short stacking energy: -184.145 Base-Backbone interact. energy: -0.183 local terms energy: -171.714493 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 1.533 (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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -574.430476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.430476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.030352 (E_RNA) where: Base-Base interactions energy: -392.687 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.245 local terms energy: -182.098569 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -41.998 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: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -723.598696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.598696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.953138 (E_RNA) where: Base-Base interactions energy: -515.503 where: short stacking energy: -223.148 Base-Backbone interact. energy: -0.336 local terms energy: -208.114778 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -718.572860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.572860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.866947 (E_RNA) where: Base-Base interactions energy: -495.199 where: short stacking energy: -237.119 Base-Backbone interact. energy: -0.017 local terms energy: -223.650381 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -70.304 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -704.827237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.827237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.374320 (E_RNA) where: Base-Base interactions energy: -496.768 where: short stacking energy: -231.831 Base-Backbone interact. energy: 1.383 local terms energy: -209.988896 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -59.043 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: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -679.678447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.678447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.878358 (E_RNA) where: Base-Base interactions energy: -471.370 where: short stacking energy: -216.745 Base-Backbone interact. energy: -0.046 local terms energy: -208.462326 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -63.413 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: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -674.941430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.941430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.862228 (E_RNA) where: Base-Base interactions energy: -464.280 where: short stacking energy: -212.546 Base-Backbone interact. energy: -0.911 local terms energy: -210.671059 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -62.767 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: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -657.186141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.186141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.906069 (E_RNA) where: Base-Base interactions energy: -453.608 where: short stacking energy: -201.786 Base-Backbone interact. energy: -0.286 local terms energy: -204.012275 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -60.473 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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -603.960093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.960093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.557881 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -186.312 Base-Backbone interact. energy: 2.456 local terms energy: -177.335616 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -55.265 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: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -630.210609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.210609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.363494 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -202.496 Base-Backbone interact. energy: -0.974 local terms energy: -192.554221 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -56.802 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -593.139692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.139692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.443742 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -189.743 Base-Backbone interact. energy: 0.336 local terms energy: -181.178265 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -547.187286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.887783 (E_RNA) where: Base-Base interactions energy: -373.531 where: short stacking energy: -177.876 Base-Backbone interact. energy: -0.177 local terms energy: -175.179971 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 1.700 (S_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: 188 Temperature: 0.900000 Total energy: -734.551744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.551744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.806854 (E_RNA) where: Base-Base interactions energy: -492.242 where: short stacking energy: -234.884 Base-Backbone interact. energy: -0.436 local terms energy: -242.128722 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -69.371 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -709.805311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.805311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.305563 (E_RNA) where: Base-Base interactions energy: -491.975 where: short stacking energy: -207.894 Base-Backbone interact. energy: -0.155 local terms energy: -218.176316 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -62.556 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -694.668839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.668839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.858401 (E_RNA) where: Base-Base interactions energy: -481.444 where: short stacking energy: -223.871 Base-Backbone interact. energy: -2.381 local terms energy: -211.033293 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -60.882 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -693.228824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.228824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.211505 (E_RNA) where: Base-Base interactions energy: -467.055 where: short stacking energy: -220.021 Base-Backbone interact. energy: -0.084 local terms energy: -227.072993 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -62.338 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -662.560940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.560940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.195911 (E_RNA) where: Base-Base interactions energy: -456.427 where: short stacking energy: -209.570 Base-Backbone interact. energy: 0.486 local terms energy: -207.254511 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -58.084 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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -631.392110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.392110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.684984 (E_RNA) where: Base-Base interactions energy: -443.358 where: short stacking energy: -196.132 Base-Backbone interact. energy: -0.315 local terms energy: -188.012027 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -630.891902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.891902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.382614 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -184.096 Base-Backbone interact. energy: -0.229 local terms energy: -212.457453 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -56.129 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: 188 Temperature: 1.250000 Total energy: -590.563587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.563587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.852103 (E_RNA) where: Base-Base interactions energy: -419.214 where: short stacking energy: -188.184 Base-Backbone interact. energy: -0.068 local terms energy: -171.569275 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -45.100 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -604.852829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.852829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.323489 (E_RNA) where: Base-Base interactions energy: -437.950 where: short stacking energy: -201.674 Base-Backbone interact. energy: -0.053 local terms energy: -167.319789 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -525.804541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.804541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.642814 (E_RNA) where: Base-Base interactions energy: -374.033 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.672 local terms energy: -152.937458 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -741.198461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.198461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.379940 (E_RNA) where: Base-Base interactions energy: -503.195 where: short stacking energy: -226.640 Base-Backbone interact. energy: -0.144 local terms energy: -238.041578 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -67.641 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -711.509885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.509885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.023579 (E_RNA) where: Base-Base interactions energy: -494.636 where: short stacking energy: -220.733 Base-Backbone interact. energy: 0.087 local terms energy: -217.474377 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -60.455 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -701.309175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.309175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.347989 (E_RNA) where: Base-Base interactions energy: -486.415 where: short stacking energy: -223.754 Base-Backbone interact. energy: -0.301 local terms energy: -214.632135 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -67.177 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -683.514845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.514845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.181732 (E_RNA) where: Base-Base interactions energy: -476.266 where: short stacking energy: -208.486 Base-Backbone interact. energy: -0.176 local terms energy: -207.740162 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -59.173 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -660.467202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.467202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.851525 (E_RNA) where: Base-Base interactions energy: -460.754 where: short stacking energy: -199.574 Base-Backbone interact. energy: -0.268 local terms energy: -199.829725 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -58.146 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: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -656.554314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.554314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.089027 (E_RNA) where: Base-Base interactions energy: -450.120 where: short stacking energy: -196.304 Base-Backbone interact. energy: -0.859 local terms energy: -206.110482 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -59.876 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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -643.212835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.212835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.910220 (E_RNA) where: Base-Base interactions energy: -451.725 where: short stacking energy: -206.263 Base-Backbone interact. energy: -0.109 local terms energy: -192.076078 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -63.321 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: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -587.848402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.848402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.007564 (E_RNA) where: Base-Base interactions energy: -393.143 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.322 local terms energy: -195.542499 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -596.355075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.355075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.965886 (E_RNA) where: Base-Base interactions energy: -419.693 where: short stacking energy: -190.304 Base-Backbone interact. energy: -0.090 local terms energy: -177.182632 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -553.742961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.742961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.361189 (E_RNA) where: Base-Base interactions energy: -386.847 where: short stacking energy: -178.491 Base-Backbone interact. energy: -0.290 local terms energy: -171.224061 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -53.787 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -726.913612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.913612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.190572 (E_RNA) where: Base-Base interactions energy: -508.433 where: short stacking energy: -215.310 Base-Backbone interact. energy: -0.055 local terms energy: -218.701994 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -59.288 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: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -729.659355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.659355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.058536 (E_RNA) where: Base-Base interactions energy: -499.919 where: short stacking energy: -241.380 Base-Backbone interact. energy: -0.055 local terms energy: -230.085256 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -71.175 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -697.053684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.053684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.292992 (E_RNA) where: Base-Base interactions energy: -487.176 where: short stacking energy: -223.394 Base-Backbone interact. energy: -0.341 local terms energy: -209.775745 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -61.125 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -674.724681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.724681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.967344 (E_RNA) where: Base-Base interactions energy: -455.179 where: short stacking energy: -198.911 Base-Backbone interact. energy: -2.396 local terms energy: -217.392195 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -56.386 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: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -674.049926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.049926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.429168 (E_RNA) where: Base-Base interactions energy: -468.167 where: short stacking energy: -212.749 Base-Backbone interact. energy: -0.199 local terms energy: -206.062652 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -62.279 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -643.596334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.596334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.791617 (E_RNA) where: Base-Base interactions energy: -447.377 where: short stacking energy: -192.984 Base-Backbone interact. energy: -0.012 local terms energy: -196.403322 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -640.256669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.256669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.098287 (E_RNA) where: Base-Base interactions energy: -447.751 where: short stacking energy: -199.273 Base-Backbone interact. energy: 5.918 local terms energy: -199.264710 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -57.725 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: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -617.799048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.799048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.344317 (E_RNA) where: Base-Base interactions energy: -408.239 where: short stacking energy: -179.668 Base-Backbone interact. energy: -0.954 local terms energy: -209.151447 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -547.613687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.613687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.561301 (E_RNA) where: Base-Base interactions energy: -366.377 where: short stacking energy: -149.902 Base-Backbone interact. energy: 0.691 local terms energy: -184.875618 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -573.057284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.057284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.359749 (E_RNA) where: Base-Base interactions energy: -396.889 where: short stacking energy: -176.812 Base-Backbone interact. energy: -0.279 local terms energy: -177.191425 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -721.635235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.635235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.822244 (E_RNA) where: Base-Base interactions energy: -504.251 where: short stacking energy: -211.788 Base-Backbone interact. energy: -1.841 local terms energy: -215.729956 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -708.333707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.333707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.395370 (E_RNA) where: Base-Base interactions energy: -477.235 where: short stacking energy: -221.662 Base-Backbone interact. energy: -0.595 local terms energy: -230.565295 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -65.801 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -684.574271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.574271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.953946 (E_RNA) where: Base-Base interactions energy: -464.969 where: short stacking energy: -204.342 Base-Backbone interact. energy: 0.599 local terms energy: -220.583829 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -58.338 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -683.763048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.763048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.036247 (E_RNA) where: Base-Base interactions energy: -474.583 where: short stacking energy: -223.520 Base-Backbone interact. energy: -0.063 local terms energy: -210.390312 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -58.908 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -649.956674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.956674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.301777 (E_RNA) where: Base-Base interactions energy: -444.967 where: short stacking energy: -201.730 Base-Backbone interact. energy: 3.962 local terms energy: -209.297454 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -57.784 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -648.888164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.888164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.107780 (E_RNA) where: Base-Base interactions energy: -450.819 where: short stacking energy: -203.742 Base-Backbone interact. energy: -0.348 local terms energy: -197.940355 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -56.496 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: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -624.198320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.198320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.939528 (E_RNA) where: Base-Base interactions energy: -442.567 where: short stacking energy: -201.401 Base-Backbone interact. energy: 0.204 local terms energy: -182.576615 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -636.931412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.931412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.339361 (E_RNA) where: Base-Base interactions energy: -441.734 where: short stacking energy: -184.894 Base-Backbone interact. energy: -0.111 local terms energy: -195.494396 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -549.005473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.005473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.317960 (E_RNA) where: Base-Base interactions energy: -372.843 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.463 local terms energy: -178.011711 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -584.149927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.149927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.687154 (E_RNA) where: Base-Base interactions energy: -419.925 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.799 local terms energy: -163.963804 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -47.484 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: 192 Temperature: 0.900000 Total energy: -726.913496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.913496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.214471 (E_RNA) where: Base-Base interactions energy: -495.503 where: short stacking energy: -226.995 Base-Backbone interact. energy: -0.772 local terms energy: -230.939774 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -67.222 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: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -716.528527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.528527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.882682 (E_RNA) where: Base-Base interactions energy: -496.128 where: short stacking energy: -210.543 Base-Backbone interact. energy: -0.856 local terms energy: -219.899090 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -62.932 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -708.446993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.446993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.537030 (E_RNA) where: Base-Base interactions energy: -480.861 where: short stacking energy: -229.822 Base-Backbone interact. energy: 0.157 local terms energy: -227.833424 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -69.918 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: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -691.859164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.859164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.824734 (E_RNA) where: Base-Base interactions energy: -477.603 where: short stacking energy: -223.387 Base-Backbone interact. energy: -0.010 local terms energy: -215.210994 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -62.453 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -652.455991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.455991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.985572 (E_RNA) where: Base-Base interactions energy: -450.326 where: short stacking energy: -209.011 Base-Backbone interact. energy: 0.415 local terms energy: -203.074457 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -59.269 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: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -642.209384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.209384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.893730 (E_RNA) where: Base-Base interactions energy: -433.907 where: short stacking energy: -194.487 Base-Backbone interact. energy: -0.853 local terms energy: -208.133277 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -56.112 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: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -617.577832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.577832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.155637 (E_RNA) where: Base-Base interactions energy: -437.076 where: short stacking energy: -204.402 Base-Backbone interact. energy: -0.509 local terms energy: -180.570280 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -53.974 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: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -625.309349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.309349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.539166 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -198.572 Base-Backbone interact. energy: 0.113 local terms energy: -195.019866 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -59.829 Dist. restrs. and SS energy: 1.230 (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: 192 Temperature: 1.300000 Total energy: -609.537882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.537882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.086548 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -191.239 Base-Backbone interact. energy: -1.841 local terms energy: -178.719783 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -53.551 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: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -572.513745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.513745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.439240 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -172.593 Base-Backbone interact. energy: -1.080 local terms energy: -183.468531 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -49.161 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: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -725.653875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.653875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.055436 (E_RNA) where: Base-Base interactions energy: -500.532 where: short stacking energy: -233.924 Base-Backbone interact. energy: -0.598 local terms energy: -224.925615 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -64.615 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: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -724.141416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.141416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.369837 (E_RNA) where: Base-Base interactions energy: -516.698 where: short stacking energy: -226.001 Base-Backbone interact. energy: -0.729 local terms energy: -206.942902 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -58.125 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -715.804003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.804003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.116163 (E_RNA) where: Base-Base interactions energy: -485.197 where: short stacking energy: -227.581 Base-Backbone interact. energy: -0.547 local terms energy: -230.372315 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -64.442 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -683.244920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.244920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.788772 (E_RNA) where: Base-Base interactions energy: -452.078 where: short stacking energy: -201.512 Base-Backbone interact. energy: -0.125 local terms energy: -231.585706 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -59.102 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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -653.938065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.938065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.142721 (E_RNA) where: Base-Base interactions energy: -469.100 where: short stacking energy: -211.345 Base-Backbone interact. energy: -0.129 local terms energy: -184.914347 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -55.585 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -650.407422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.407422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.506382 (E_RNA) where: Base-Base interactions energy: -442.979 where: short stacking energy: -211.972 Base-Backbone interact. energy: -0.261 local terms energy: -208.266318 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -57.886 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -633.095749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.095749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.704689 (E_RNA) where: Base-Base interactions energy: -453.207 where: short stacking energy: -196.385 Base-Backbone interact. energy: 1.651 local terms energy: -182.149364 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -55.486 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: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -607.735330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.735330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.576474 (E_RNA) where: Base-Base interactions energy: -432.064 where: short stacking energy: -188.290 Base-Backbone interact. energy: -0.866 local terms energy: -175.645911 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -55.260 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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -601.279780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.279780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785527 (E_RNA) where: Base-Base interactions energy: -416.118 where: short stacking energy: -175.606 Base-Backbone interact. energy: -0.315 local terms energy: -185.352833 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -49.099 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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -557.710862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.710862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820475 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -173.722 Base-Backbone interact. energy: -1.000 local terms energy: -157.669014 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -37.302 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: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -733.212370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.212370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.471264 (E_RNA) where: Base-Base interactions energy: -500.548 where: short stacking energy: -222.772 Base-Backbone interact. energy: -0.349 local terms energy: -232.573840 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -62.867 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -703.916410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.916410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.139049 (E_RNA) where: Base-Base interactions energy: -490.766 where: short stacking energy: -217.243 Base-Backbone interact. energy: -0.674 local terms energy: -212.699375 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -58.746 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: 194 Temperature: 1.000000 Total energy: -715.423478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.423478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.550045 (E_RNA) where: Base-Base interactions energy: -496.188 where: short stacking energy: -225.061 Base-Backbone interact. energy: -0.109 local terms energy: -219.253172 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -61.186 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -681.447700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.447700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.492413 (E_RNA) where: Base-Base interactions energy: -476.540 where: short stacking energy: -214.401 Base-Backbone interact. energy: -0.847 local terms energy: -204.105066 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -62.039 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: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -669.769663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.769663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.818209 (E_RNA) where: Base-Base interactions energy: -459.755 where: short stacking energy: -204.018 Base-Backbone interact. energy: 0.124 local terms energy: -211.187280 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -56.085 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -654.435246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.435246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.630133 (E_RNA) where: Base-Base interactions energy: -446.083 where: short stacking energy: -203.244 Base-Backbone interact. energy: -0.248 local terms energy: -208.299066 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -55.177 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: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -618.745984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.745984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.135385 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -191.311 Base-Backbone interact. energy: -0.228 local terms energy: -188.141491 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -54.087 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: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -620.497743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.497743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.828172 (E_RNA) where: Base-Base interactions energy: -441.553 where: short stacking energy: -192.489 Base-Backbone interact. energy: -0.198 local terms energy: -180.077262 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -53.256 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: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -602.168482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.168482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.706158 (E_RNA) where: Base-Base interactions energy: -423.679 where: short stacking energy: -186.622 Base-Backbone interact. energy: -0.447 local terms energy: -178.579819 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -50.544 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: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -557.028829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.028829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.646842 (E_RNA) where: Base-Base interactions energy: -388.017 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.125 local terms energy: -169.505284 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -720.543090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.543090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.852748 (E_RNA) where: Base-Base interactions energy: -486.940 where: short stacking energy: -222.621 Base-Backbone interact. energy: -0.106 local terms energy: -233.806852 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -63.385 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -720.602902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.602902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.930768 (E_RNA) where: Base-Base interactions energy: -496.766 where: short stacking energy: -222.015 Base-Backbone interact. energy: 1.770 local terms energy: -225.934588 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -66.001 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: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -705.361441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.361441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.531962 (E_RNA) where: Base-Base interactions energy: -494.019 where: short stacking energy: -215.755 Base-Backbone interact. energy: -0.672 local terms energy: -210.841503 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -61.337 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -683.213176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.213176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.425581 (E_RNA) where: Base-Base interactions energy: -461.437 where: short stacking energy: -216.462 Base-Backbone interact. energy: -0.179 local terms energy: -221.808890 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -57.982 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -667.171626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.171626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.331571 (E_RNA) where: Base-Base interactions energy: -459.223 where: short stacking energy: -210.430 Base-Backbone interact. energy: -0.131 local terms energy: -207.977945 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -64.780 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: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -669.703404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.703404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.317797 (E_RNA) where: Base-Base interactions energy: -457.415 where: short stacking energy: -210.273 Base-Backbone interact. energy: -0.429 local terms energy: -212.473678 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -63.781 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -618.086365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.086365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.974712 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -197.439 Base-Backbone interact. energy: -0.958 local terms energy: -193.756679 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -622.346463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.346463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.818673 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -185.243 Base-Backbone interact. energy: -0.799 local terms energy: -189.771333 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -593.194954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.194954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929322 (E_RNA) where: Base-Base interactions energy: -422.223 where: short stacking energy: -185.429 Base-Backbone interact. energy: -1.433 local terms energy: -173.272733 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -568.184170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.008516 (E_RNA) where: Base-Base interactions energy: -398.017 where: short stacking energy: -166.079 Base-Backbone interact. energy: 1.022 local terms energy: -173.014024 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -724.642475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.642475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.018867 (E_RNA) where: Base-Base interactions energy: -496.418 where: short stacking energy: -230.625 Base-Backbone interact. energy: -0.479 local terms energy: -228.122106 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -67.889 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -711.887240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.887240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.219109 (E_RNA) where: Base-Base interactions energy: -480.760 where: short stacking energy: -220.102 Base-Backbone interact. energy: -0.327 local terms energy: -231.131916 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -65.188 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -712.612682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.612682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.049470 (E_RNA) where: Base-Base interactions energy: -499.195 where: short stacking energy: -213.474 Base-Backbone interact. energy: -0.141 local terms energy: -213.713989 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -64.910 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -684.428478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.428478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.630450 (E_RNA) where: Base-Base interactions energy: -482.485 where: short stacking energy: -211.911 Base-Backbone interact. energy: -0.049 local terms energy: -203.096496 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -57.201 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -661.592106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.592106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.542024 (E_RNA) where: Base-Base interactions energy: -455.471 where: short stacking energy: -204.346 Base-Backbone interact. energy: -0.315 local terms energy: -206.755953 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -56.067 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: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -656.091399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.091399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.539319 (E_RNA) where: Base-Base interactions energy: -448.334 where: short stacking energy: -205.897 Base-Backbone interact. energy: 0.243 local terms energy: -208.448675 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -59.864 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -628.942805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.942805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.886116 (E_RNA) where: Base-Base interactions energy: -439.374 where: short stacking energy: -199.489 Base-Backbone interact. energy: -0.236 local terms energy: -190.275713 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -56.540 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -598.970334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.970334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.653363 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -180.606 Base-Backbone interact. energy: -0.384 local terms energy: -175.244973 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -576.971714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.971714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697982 (E_RNA) where: Base-Base interactions energy: -398.797 where: short stacking energy: -181.260 Base-Backbone interact. energy: -0.257 local terms energy: -180.644397 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -568.489883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.718010 (E_RNA) where: Base-Base interactions energy: -382.503 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.840 local terms energy: -186.374633 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -713.917979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.917979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.206225 (E_RNA) where: Base-Base interactions energy: -480.848 where: short stacking energy: -230.322 Base-Backbone interact. energy: -0.077 local terms energy: -233.281948 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -66.686 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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -721.668800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.668800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.915493 (E_RNA) where: Base-Base interactions energy: -500.331 where: short stacking energy: -223.870 Base-Backbone interact. energy: -0.505 local terms energy: -221.079102 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -690.019445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.019445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.702084 (E_RNA) where: Base-Base interactions energy: -475.396 where: short stacking energy: -228.325 Base-Backbone interact. energy: -1.914 local terms energy: -213.391978 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -662.590988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.590988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.487790 (E_RNA) where: Base-Base interactions energy: -459.726 where: short stacking energy: -195.570 Base-Backbone interact. energy: -0.135 local terms energy: -203.627035 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -675.010776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.010776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.725413 (E_RNA) where: Base-Base interactions energy: -458.157 where: short stacking energy: -216.507 Base-Backbone interact. energy: -1.910 local terms energy: -215.658385 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -62.103 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: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -657.657670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.657670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.178431 (E_RNA) where: Base-Base interactions energy: -447.662 where: short stacking energy: -210.232 Base-Backbone interact. energy: -0.100 local terms energy: -210.416678 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -54.732 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -630.147565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.147565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.650689 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -200.399 Base-Backbone interact. energy: 0.098 local terms energy: -189.880498 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -57.271 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -630.458052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.458052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.144053 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -194.729 Base-Backbone interact. energy: -1.192 local terms energy: -198.615181 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -55.161 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: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -562.638833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.638833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.587182 (E_RNA) where: Base-Base interactions energy: -381.709 where: short stacking energy: -170.389 Base-Backbone interact. energy: -1.480 local terms energy: -180.397806 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -572.055860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.055860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.999630 (E_RNA) where: Base-Base interactions energy: -401.046 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.912 local terms energy: -171.041785 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -743.967323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.967323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.015739 (E_RNA) where: Base-Base interactions energy: -512.446 where: short stacking energy: -238.712 Base-Backbone interact. energy: -0.638 local terms energy: -230.932063 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -66.369 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: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -712.117603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.117603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.057215 (E_RNA) where: Base-Base interactions energy: -492.095 where: short stacking energy: -212.152 Base-Backbone interact. energy: -0.975 local terms energy: -219.988117 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -55.380 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -688.042326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.042326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.317021 (E_RNA) where: Base-Base interactions energy: -476.308 where: short stacking energy: -191.985 Base-Backbone interact. energy: 0.491 local terms energy: -212.499283 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -54.265 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -655.626329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.626329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.806527 (E_RNA) where: Base-Base interactions energy: -458.213 where: short stacking energy: -215.585 Base-Backbone interact. energy: 1.214 local terms energy: -198.807339 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -52.219 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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -659.974403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.974403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.462191 (E_RNA) where: Base-Base interactions energy: -454.647 where: short stacking energy: -206.634 Base-Backbone interact. energy: -1.209 local terms energy: -204.606055 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -647.075579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.075579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.590382 (E_RNA) where: Base-Base interactions energy: -452.375 where: short stacking energy: -197.387 Base-Backbone interact. energy: 0.078 local terms energy: -195.292741 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -56.507 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -643.387198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.387198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.615784 (E_RNA) where: Base-Base interactions energy: -448.392 where: short stacking energy: -192.062 Base-Backbone interact. energy: -0.420 local terms energy: -194.803887 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -56.200 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -621.834398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.834398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.683599 (E_RNA) where: Base-Base interactions energy: -433.053 where: short stacking energy: -198.530 Base-Backbone interact. energy: 0.796 local terms energy: -190.426456 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -594.548791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.548791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.465241 (E_RNA) where: Base-Base interactions energy: -397.284 where: short stacking energy: -175.261 Base-Backbone interact. energy: -0.875 local terms energy: -197.306431 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -558.920170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.920170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.441961 (E_RNA) where: Base-Base interactions energy: -384.703 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.563 local terms energy: -174.175966 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -732.357585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.357585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.641370 (E_RNA) where: Base-Base interactions energy: -505.307 where: short stacking energy: -239.463 Base-Backbone interact. energy: -0.075 local terms energy: -228.259377 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -65.523 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -713.313788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.313788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.481050 (E_RNA) where: Base-Base interactions energy: -490.396 where: short stacking energy: -213.249 Base-Backbone interact. energy: -0.373 local terms energy: -222.712094 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -60.848 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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -691.603701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.603701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.207662 (E_RNA) where: Base-Base interactions energy: -481.718 where: short stacking energy: -211.105 Base-Backbone interact. energy: -0.422 local terms energy: -210.068281 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -56.747 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: 199 Temperature: 1.050000 Total energy: -688.041650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.041650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.546930 (E_RNA) where: Base-Base interactions energy: -475.866 where: short stacking energy: -225.987 Base-Backbone interact. energy: -0.009 local terms energy: -212.671739 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -65.243 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: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -665.153186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.153186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.608302 (E_RNA) where: Base-Base interactions energy: -455.461 where: short stacking energy: -204.476 Base-Backbone interact. energy: -1.240 local terms energy: -208.907665 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -56.753 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: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -655.416618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.416618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.589076 (E_RNA) where: Base-Base interactions energy: -445.313 where: short stacking energy: -213.025 Base-Backbone interact. energy: -0.076 local terms energy: -213.200055 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -64.951 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -637.223954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.223954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.578387 (E_RNA) where: Base-Base interactions energy: -435.003 where: short stacking energy: -190.767 Base-Backbone interact. energy: -0.550 local terms energy: -202.025029 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -59.309 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: 199 Temperature: 1.250000 Total energy: -608.324142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.324142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.325285 (E_RNA) where: Base-Base interactions energy: -414.165 where: short stacking energy: -180.047 Base-Backbone interact. energy: -0.024 local terms energy: -197.135516 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -60.867 Dist. restrs. and SS energy: 3.001 (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: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -614.986188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.986188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.509698 (E_RNA) where: Base-Base interactions energy: -426.007 where: short stacking energy: -180.915 Base-Backbone interact. energy: 0.065 local terms energy: -189.567419 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -57.789 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: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -544.645324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.645324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.241736 (E_RNA) where: Base-Base interactions energy: -380.093 where: short stacking energy: -167.998 Base-Backbone interact. energy: 0.949 local terms energy: -167.098133 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -736.891566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.891566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.194248 (E_RNA) where: Base-Base interactions energy: -508.479 where: short stacking energy: -236.105 Base-Backbone interact. energy: -0.059 local terms energy: -228.656372 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -60.336 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: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -719.546280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.546280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.946266 (E_RNA) where: Base-Base interactions energy: -504.385 where: short stacking energy: -228.466 Base-Backbone interact. energy: -0.259 local terms energy: -215.302149 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -62.935 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: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -697.463132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.463132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.778216 (E_RNA) where: Base-Base interactions energy: -482.496 where: short stacking energy: -222.429 Base-Backbone interact. energy: -1.156 local terms energy: -214.126795 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -59.967 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -678.806234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.806234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.258363 (E_RNA) where: Base-Base interactions energy: -470.731 where: short stacking energy: -201.865 Base-Backbone interact. energy: -0.062 local terms energy: -208.465035 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -54.722 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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -659.112048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.112048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.407264 (E_RNA) where: Base-Base interactions energy: -449.458 where: short stacking energy: -212.022 Base-Backbone interact. energy: -0.725 local terms energy: -209.223936 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -57.362 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -667.512767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.512767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.914579 (E_RNA) where: Base-Base interactions energy: -469.681 where: short stacking energy: -214.921 Base-Backbone interact. energy: 0.641 local terms energy: -198.874131 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -616.526805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.526805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.805000 (E_RNA) where: Base-Base interactions energy: -430.426 where: short stacking energy: -186.317 Base-Backbone interact. energy: -0.804 local terms energy: -185.574608 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.370 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: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -583.961505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.961505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.675789 (E_RNA) where: Base-Base interactions energy: -398.813 where: short stacking energy: -180.532 Base-Backbone interact. energy: -0.328 local terms energy: -185.534694 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -584.631797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.631797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.863761 (E_RNA) where: Base-Base interactions energy: -410.164 where: short stacking energy: -179.466 Base-Backbone interact. energy: -0.353 local terms energy: -176.346813 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.767 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: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -599.514463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.514463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.348114 (E_RNA) where: Base-Base interactions energy: -398.889 where: short stacking energy: -178.005 Base-Backbone interact. energy: -0.730 local terms energy: -200.728431 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -55.001 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -722.472965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.472965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.645528 (E_RNA) where: Base-Base interactions energy: -490.662 where: short stacking energy: -226.205 Base-Backbone interact. energy: 0.028 local terms energy: -232.010790 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -67.522 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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -723.320511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.320511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.487525 (E_RNA) where: Base-Base interactions energy: -500.826 where: short stacking energy: -218.142 Base-Backbone interact. energy: -1.079 local terms energy: -221.582438 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -57.034 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: 201 Temperature: 1.000000 Total energy: -712.952501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.952501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.507745 (E_RNA) where: Base-Base interactions energy: -487.223 where: short stacking energy: -233.042 Base-Backbone interact. energy: -0.240 local terms energy: -226.044814 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -63.229 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: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -691.007209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.007209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.195969 (E_RNA) where: Base-Base interactions energy: -479.065 where: short stacking energy: -221.115 Base-Backbone interact. energy: -0.801 local terms energy: -211.330093 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -62.196 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -637.381319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.381319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.719029 (E_RNA) where: Base-Base interactions energy: -444.708 where: short stacking energy: -199.636 Base-Backbone interact. energy: -0.404 local terms energy: -192.606470 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -635.420240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.420240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.141285 (E_RNA) where: Base-Base interactions energy: -435.012 where: short stacking energy: -196.102 Base-Backbone interact. energy: -1.401 local terms energy: -200.728369 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -54.519 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -606.698599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.698599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.335447 (E_RNA) where: Base-Base interactions energy: -425.103 where: short stacking energy: -182.137 Base-Backbone interact. energy: -0.591 local terms energy: -181.641797 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -599.604912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.861139 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -179.567 Base-Backbone interact. energy: -2.517 local terms energy: -166.431239 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -54.394 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -579.225880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.368422 (E_RNA) where: Base-Base interactions energy: -395.207 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.093 local terms energy: -185.068437 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -548.097081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.097081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.254921 (E_RNA) where: Base-Base interactions energy: -372.586 where: short stacking energy: -157.993 Base-Backbone interact. energy: -1.398 local terms energy: -179.271771 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 5.158 (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: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -730.130636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.130636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.456459 (E_RNA) where: Base-Base interactions energy: -508.372 where: short stacking energy: -223.632 Base-Backbone interact. energy: -0.431 local terms energy: -221.653347 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -60.107 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -700.474534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.474534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.948206 (E_RNA) where: Base-Base interactions energy: -478.121 where: short stacking energy: -224.168 Base-Backbone interact. energy: -0.765 local terms energy: -222.061852 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -59.787 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -700.548926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.548926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.980254 (E_RNA) where: Base-Base interactions energy: -494.980 where: short stacking energy: -232.512 Base-Backbone interact. energy: -1.218 local terms energy: -204.781896 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -61.052 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -686.537437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.537437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.983947 (E_RNA) where: Base-Base interactions energy: -466.864 where: short stacking energy: -215.142 Base-Backbone interact. energy: -1.123 local terms energy: -218.996821 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -60.495 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -640.359855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.359855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.996772 (E_RNA) where: Base-Base interactions energy: -454.443 where: short stacking energy: -204.887 Base-Backbone interact. energy: 0.159 local terms energy: -186.712883 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -644.562680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.562680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.955388 (E_RNA) where: Base-Base interactions energy: -451.832 where: short stacking energy: -193.611 Base-Backbone interact. energy: 0.344 local terms energy: -193.466980 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -47.462 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: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -618.463750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.463750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.764511 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -179.697 Base-Backbone interact. energy: -0.017 local terms energy: -187.787321 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -54.886 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -617.757913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.757913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.080995 (E_RNA) where: Base-Base interactions energy: -430.426 where: short stacking energy: -200.574 Base-Backbone interact. energy: -1.458 local terms energy: -186.196599 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -65.467 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -561.833506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.833506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.568066 (E_RNA) where: Base-Base interactions energy: -381.694 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.070 local terms energy: -180.803596 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -528.150189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.150189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.314706 (E_RNA) where: Base-Base interactions energy: -364.605 where: short stacking energy: -152.625 Base-Backbone interact. energy: -0.971 local terms energy: -166.738351 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 4.165 (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: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -732.723844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.723844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.144492 (E_RNA) where: Base-Base interactions energy: -508.993 where: short stacking energy: -232.803 Base-Backbone interact. energy: -0.574 local terms energy: -223.577405 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -61.857 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: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -714.068806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.068806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.588292 (E_RNA) where: Base-Base interactions energy: -493.735 where: short stacking energy: -231.209 Base-Backbone interact. energy: 0.811 local terms energy: -221.664455 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -68.406 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -696.496638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.496638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.039255 (E_RNA) where: Base-Base interactions energy: -473.454 where: short stacking energy: -209.568 Base-Backbone interact. energy: -1.192 local terms energy: -222.392588 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -64.772 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -688.275624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.275624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.642127 (E_RNA) where: Base-Base interactions energy: -480.311 where: short stacking energy: -209.904 Base-Backbone interact. energy: -0.373 local terms energy: -207.957888 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -64.399 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: 203 Temperature: 1.100000 Total energy: -660.466062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.466062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.375544 (E_RNA) where: Base-Base interactions energy: -457.876 where: short stacking energy: -215.012 Base-Backbone interact. energy: -0.214 local terms energy: -203.285876 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -61.791 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -657.281932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.281932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.631736 (E_RNA) where: Base-Base interactions energy: -452.264 where: short stacking energy: -210.472 Base-Backbone interact. energy: -0.231 local terms energy: -205.137195 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -631.928527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.928527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.006418 (E_RNA) where: Base-Base interactions energy: -441.375 where: short stacking energy: -182.368 Base-Backbone interact. energy: 0.861 local terms energy: -192.492005 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -603.156746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.156746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.539034 (E_RNA) where: Base-Base interactions energy: -411.055 where: short stacking energy: -161.798 Base-Backbone interact. energy: 0.215 local terms energy: -192.699012 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -51.409 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: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -583.391093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.391093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.283053 (E_RNA) where: Base-Base interactions energy: -412.474 where: short stacking energy: -190.167 Base-Backbone interact. energy: -1.432 local terms energy: -172.377150 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -526.409191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.409191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.909385 (E_RNA) where: Base-Base interactions energy: -355.675 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.737 local terms energy: -172.498022 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 2.500 (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: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -730.139580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.139580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.353553 (E_RNA) where: Base-Base interactions energy: -517.208 where: short stacking energy: -214.850 Base-Backbone interact. energy: -0.744 local terms energy: -212.401847 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -61.650 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: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -704.442612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.442612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.777871 (E_RNA) where: Base-Base interactions energy: -479.536 where: short stacking energy: -218.921 Base-Backbone interact. energy: -0.126 local terms energy: -225.115129 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -67.553 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -689.047588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.047588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.747716 (E_RNA) where: Base-Base interactions energy: -479.061 where: short stacking energy: -213.074 Base-Backbone interact. energy: -0.503 local terms energy: -210.183606 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -57.335 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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -686.307085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.307085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.864800 (E_RNA) where: Base-Base interactions energy: -465.387 where: short stacking energy: -218.028 Base-Backbone interact. energy: -0.730 local terms energy: -220.747845 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -654.808970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.808970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.338206 (E_RNA) where: Base-Base interactions energy: -445.316 where: short stacking energy: -201.608 Base-Backbone interact. energy: -0.677 local terms energy: -209.344497 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -64.468 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -656.290684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.290684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.758722 (E_RNA) where: Base-Base interactions energy: -450.896 where: short stacking energy: -218.434 Base-Backbone interact. energy: -0.017 local terms energy: -205.845919 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -61.825 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: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -609.538898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.538898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.127399 (E_RNA) where: Base-Base interactions energy: -415.800 where: short stacking energy: -182.008 Base-Backbone interact. energy: -0.191 local terms energy: -194.137027 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -624.368195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.368195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.566078 (E_RNA) where: Base-Base interactions energy: -429.092 where: short stacking energy: -191.336 Base-Backbone interact. energy: 0.760 local terms energy: -197.234146 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -55.089 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: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -603.731502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.731502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.080762 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -186.237 Base-Backbone interact. energy: -0.826 local terms energy: -202.917313 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -549.026191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.026191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.588998 (E_RNA) where: Base-Base interactions energy: -377.767 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.032 local terms energy: -172.789447 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -732.827630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.827630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.052520 (E_RNA) where: Base-Base interactions energy: -506.844 where: short stacking energy: -222.027 Base-Backbone interact. energy: -0.613 local terms energy: -225.595806 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -64.180 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: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -722.884412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.884412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.287140 (E_RNA) where: Base-Base interactions energy: -501.828 where: short stacking energy: -229.458 Base-Backbone interact. energy: -0.560 local terms energy: -220.898852 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -60.951 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: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -688.222974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.222974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.416887 (E_RNA) where: Base-Base interactions energy: -459.830 where: short stacking energy: -221.579 Base-Backbone interact. energy: 2.596 local terms energy: -231.182450 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -66.225 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -678.223966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.223966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.339316 (E_RNA) where: Base-Base interactions energy: -472.059 where: short stacking energy: -208.881 Base-Backbone interact. energy: -0.831 local terms energy: -205.449527 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -651.297182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.297182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.192365 (E_RNA) where: Base-Base interactions energy: -443.271 where: short stacking energy: -202.739 Base-Backbone interact. energy: 0.891 local terms energy: -209.811908 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -54.988 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -621.389923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.389923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.894212 (E_RNA) where: Base-Base interactions energy: -438.599 where: short stacking energy: -178.341 Base-Backbone interact. energy: -0.507 local terms energy: -182.788330 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -624.005838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.005838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.593640 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -187.237 Base-Backbone interact. energy: -1.233 local terms energy: -193.575375 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.318 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: 205 Temperature: 1.250000 Total energy: -609.841434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.841434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.321540 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -180.863 Base-Backbone interact. energy: -0.191 local terms energy: -188.715739 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -53.865 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -598.260315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.404210 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.216 local terms energy: -174.885644 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -55.588 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -507.763424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.763424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.142977 (E_RNA) where: Base-Base interactions energy: -361.011 where: short stacking energy: -143.920 Base-Backbone interact. energy: 0.263 local terms energy: -154.395332 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 7.380 (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: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -737.189588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.189588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.419687 (E_RNA) where: Base-Base interactions energy: -519.912 where: short stacking energy: -232.741 Base-Backbone interact. energy: -0.362 local terms energy: -217.145935 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -65.502 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -715.117694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.117694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.796381 (E_RNA) where: Base-Base interactions energy: -490.837 where: short stacking energy: -218.894 Base-Backbone interact. energy: -0.332 local terms energy: -224.627350 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -64.613 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: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -696.358244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.358244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.546333 (E_RNA) where: Base-Base interactions energy: -474.982 where: short stacking energy: -226.682 Base-Backbone interact. energy: -0.497 local terms energy: -221.067805 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -63.017 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: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -679.599261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.599261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.108385 (E_RNA) where: Base-Base interactions energy: -460.774 where: short stacking energy: -211.192 Base-Backbone interact. energy: -0.210 local terms energy: -219.124419 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -59.183 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: 206 Temperature: 1.100000 Total energy: -650.711062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.711062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.828952 (E_RNA) where: Base-Base interactions energy: -450.534 where: short stacking energy: -188.932 Base-Backbone interact. energy: -0.286 local terms energy: -200.008394 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -58.202 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -682.286126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.286126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.348633 (E_RNA) where: Base-Base interactions energy: -461.631 where: short stacking energy: -218.564 Base-Backbone interact. energy: 1.350 local terms energy: -222.067172 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -62.757 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: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -621.776684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.776684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.374582 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -193.100 Base-Backbone interact. energy: -0.861 local terms energy: -192.619199 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -47.893 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: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -600.769364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.769364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.420700 (E_RNA) where: Base-Base interactions energy: -426.104 where: short stacking energy: -181.289 Base-Backbone interact. energy: 0.751 local terms energy: -176.068233 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -592.354570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.414993 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -180.991 Base-Backbone interact. energy: -0.856 local terms energy: -171.855846 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -508.981219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.981219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.264998 (E_RNA) where: Base-Base interactions energy: -359.170 where: short stacking energy: -153.259 Base-Backbone interact. energy: 0.465 local terms energy: -154.559619 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -735.319276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.319276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.533664 (E_RNA) where: Base-Base interactions energy: -510.070 where: short stacking energy: -223.771 Base-Backbone interact. energy: 0.752 local terms energy: -226.215585 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -60.749 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -728.922115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.922115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.087957 (E_RNA) where: Base-Base interactions energy: -496.202 where: short stacking energy: -228.105 Base-Backbone interact. energy: -0.812 local terms energy: -232.073169 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -67.389 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -701.770106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.770106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.007322 (E_RNA) where: Base-Base interactions energy: -475.604 where: short stacking energy: -218.507 Base-Backbone interact. energy: -0.258 local terms energy: -226.144806 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -676.314237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.314237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.827840 (E_RNA) where: Base-Base interactions energy: -462.154 where: short stacking energy: -201.607 Base-Backbone interact. energy: 0.648 local terms energy: -215.322774 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -62.521 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -649.287281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.287281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.060078 (E_RNA) where: Base-Base interactions energy: -452.849 where: short stacking energy: -204.941 Base-Backbone interact. energy: 0.583 local terms energy: -197.794041 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -51.453 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: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -665.125682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.125682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.666310 (E_RNA) where: Base-Base interactions energy: -456.823 where: short stacking energy: -204.044 Base-Backbone interact. energy: -0.562 local terms energy: -208.281633 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -640.212490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.212490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.619050 (E_RNA) where: Base-Base interactions energy: -442.662 where: short stacking energy: -203.415 Base-Backbone interact. energy: -0.085 local terms energy: -197.871746 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -62.785 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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -587.690144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.690144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.274833 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -181.396 Base-Backbone interact. energy: -0.910 local terms energy: -165.844279 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -44.491 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: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -578.576704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.576704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.257913 (E_RNA) where: Base-Base interactions energy: -405.284 where: short stacking energy: -175.884 Base-Backbone interact. energy: -0.268 local terms energy: -173.706660 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -43.424 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -530.833512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.833512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.845319 (E_RNA) where: Base-Base interactions energy: -370.591 where: short stacking energy: -167.849 Base-Backbone interact. energy: 1.490 local terms energy: -165.743605 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -37.235 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: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -723.660953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.660953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.038234 (E_RNA) where: Base-Base interactions energy: -506.956 where: short stacking energy: -218.166 Base-Backbone interact. energy: -0.299 local terms energy: -216.783049 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -59.675 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -728.541117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.541117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.956652 (E_RNA) where: Base-Base interactions energy: -503.144 where: short stacking energy: -223.134 Base-Backbone interact. energy: 1.919 local terms energy: -228.732197 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -63.173 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: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -685.812927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.812927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.302571 (E_RNA) where: Base-Base interactions energy: -475.220 where: short stacking energy: -229.262 Base-Backbone interact. energy: -0.003 local terms energy: -211.079149 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -63.906 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -683.275933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.275933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.713595 (E_RNA) where: Base-Base interactions energy: -463.533 where: short stacking energy: -227.977 Base-Backbone interact. energy: -0.143 local terms energy: -220.037435 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -66.364 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: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -647.942063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.942063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.291608 (E_RNA) where: Base-Base interactions energy: -463.422 where: short stacking energy: -208.829 Base-Backbone interact. energy: -0.405 local terms energy: -184.463932 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -53.572 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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -654.872604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.872604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.330945 (E_RNA) where: Base-Base interactions energy: -450.525 where: short stacking energy: -204.313 Base-Backbone interact. energy: -0.824 local terms energy: -203.981819 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -53.643 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -642.952875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.952875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.308132 (E_RNA) where: Base-Base interactions energy: -429.449 where: short stacking energy: -197.188 Base-Backbone interact. energy: 0.447 local terms energy: -214.306401 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -64.943 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -572.043057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.043057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.811634 (E_RNA) where: Base-Base interactions energy: -389.019 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.364 local terms energy: -184.428073 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -568.159420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.492586 (E_RNA) where: Base-Base interactions energy: -395.464 where: short stacking energy: -154.500 Base-Backbone interact. energy: 0.248 local terms energy: -173.276098 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -40.870 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: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -524.031452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.031452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.278779 (E_RNA) where: Base-Base interactions energy: -372.824 where: short stacking energy: -162.362 Base-Backbone interact. energy: 0.719 local terms energy: -159.173684 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -740.780432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.780432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.332461 (E_RNA) where: Base-Base interactions energy: -514.738 where: short stacking energy: -231.961 Base-Backbone interact. energy: -1.508 local terms energy: -225.086018 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -63.743 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -731.356736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.356736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.913115 (E_RNA) where: Base-Base interactions energy: -506.896 where: short stacking energy: -237.161 Base-Backbone interact. energy: 0.621 local terms energy: -225.637869 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -69.124 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: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -692.871174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.871174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.179732 (E_RNA) where: Base-Base interactions energy: -474.881 where: short stacking energy: -219.950 Base-Backbone interact. energy: 0.235 local terms energy: -218.533192 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -63.046 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -666.323887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.323887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.497415 (E_RNA) where: Base-Base interactions energy: -450.972 where: short stacking energy: -191.097 Base-Backbone interact. energy: -0.598 local terms energy: -214.926933 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -642.107611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.107611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.304721 (E_RNA) where: Base-Base interactions energy: -454.567 where: short stacking energy: -191.917 Base-Backbone interact. energy: 2.219 local terms energy: -189.956695 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -640.620773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.620773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.995998 (E_RNA) where: Base-Base interactions energy: -436.620 where: short stacking energy: -201.782 Base-Backbone interact. energy: 3.897 local terms energy: -208.273605 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -60.622 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -629.209614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.209614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.655410 (E_RNA) where: Base-Base interactions energy: -423.801 where: short stacking energy: -187.577 Base-Backbone interact. energy: -1.138 local terms energy: -204.716328 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -56.874 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: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -582.859754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.859754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.208658 (E_RNA) where: Base-Base interactions energy: -403.860 where: short stacking energy: -184.063 Base-Backbone interact. energy: 2.908 local terms energy: -183.256443 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -564.277814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.277814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.934884 (E_RNA) where: Base-Base interactions energy: -381.351 where: short stacking energy: -168.601 Base-Backbone interact. energy: 1.073 local terms energy: -184.656351 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -512.127461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.127461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.520327 (E_RNA) where: Base-Base interactions energy: -361.292 where: short stacking energy: -146.997 Base-Backbone interact. energy: -0.499 local terms energy: -154.729519 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -33.422 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: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -743.363453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.363453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.522012 (E_RNA) where: Base-Base interactions energy: -518.243 where: short stacking energy: -241.434 Base-Backbone interact. energy: -0.603 local terms energy: -224.675184 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -727.457293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.457293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.764566 (E_RNA) where: Base-Base interactions energy: -503.348 where: short stacking energy: -229.775 Base-Backbone interact. energy: -0.950 local terms energy: -223.466595 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -60.192 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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -709.634435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.634435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.040862 (E_RNA) where: Base-Base interactions energy: -496.547 where: short stacking energy: -228.803 Base-Backbone interact. energy: -0.103 local terms energy: -213.391693 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -61.732 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -678.059382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.059382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.344019 (E_RNA) where: Base-Base interactions energy: -456.141 where: short stacking energy: -205.961 Base-Backbone interact. energy: -2.062 local terms energy: -220.140579 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -68.544 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -673.193270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.193270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.367038 (E_RNA) where: Base-Base interactions energy: -474.347 where: short stacking energy: -217.585 Base-Backbone interact. energy: -1.175 local terms energy: -197.845539 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -60.074 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: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -653.480658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.480658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.157203 (E_RNA) where: Base-Base interactions energy: -453.903 where: short stacking energy: -201.368 Base-Backbone interact. energy: -0.823 local terms energy: -199.431912 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -60.029 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: 210 Temperature: 1.200000 Total energy: -635.752438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.752438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.198392 (E_RNA) where: Base-Base interactions energy: -448.884 where: short stacking energy: -204.057 Base-Backbone interact. energy: -0.915 local terms energy: -186.399205 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -59.149 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: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -594.632780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.632780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.058995 (E_RNA) where: Base-Base interactions energy: -405.483 where: short stacking energy: -182.287 Base-Backbone interact. energy: -0.489 local terms energy: -189.086152 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -55.780 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: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -585.760194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.760194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.645497 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.615 local terms energy: -185.342423 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -45.655 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: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -531.096728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.096728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.387874 (E_RNA) where: Base-Base interactions energy: -375.870 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.588 local terms energy: -154.930349 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -37.012 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: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -744.613139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.613139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.775079 (E_RNA) where: Base-Base interactions energy: -514.281 where: short stacking energy: -235.908 Base-Backbone interact. energy: -1.895 local terms energy: -228.598944 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -63.560 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -726.636903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.636903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.219269 (E_RNA) where: Base-Base interactions energy: -507.782 where: short stacking energy: -222.277 Base-Backbone interact. energy: -1.032 local terms energy: -218.404686 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -64.361 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -703.157608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.157608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.505937 (E_RNA) where: Base-Base interactions energy: -484.715 where: short stacking energy: -231.637 Base-Backbone interact. energy: 1.109 local terms energy: -219.899980 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -61.177 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -683.721738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.721738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.588947 (E_RNA) where: Base-Base interactions energy: -470.730 where: short stacking energy: -216.074 Base-Backbone interact. energy: -1.874 local terms energy: -211.984701 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -61.633 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -667.652009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.652009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.072285 (E_RNA) where: Base-Base interactions energy: -458.946 where: short stacking energy: -205.772 Base-Backbone interact. energy: -1.421 local terms energy: -207.705451 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -65.482 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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -654.302760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.302760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.693687 (E_RNA) where: Base-Base interactions energy: -440.923 where: short stacking energy: -206.289 Base-Backbone interact. energy: -0.008 local terms energy: -213.762211 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -64.783 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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -621.043832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.043832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.691795 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -184.734 Base-Backbone interact. energy: 1.050 local terms energy: -195.845798 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -574.342677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.342677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.067378 (E_RNA) where: Base-Base interactions energy: -383.391 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.415 local terms energy: -194.262277 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -588.871759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.871759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266503 (E_RNA) where: Base-Base interactions energy: -402.038 where: short stacking energy: -168.131 Base-Backbone interact. energy: -1.910 local terms energy: -185.318587 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -47.249 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: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -527.094079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.094079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.651931 (E_RNA) where: Base-Base interactions energy: -367.730 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.248 local terms energy: -167.674253 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 8.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -737.095498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.095498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.317434 (E_RNA) where: Base-Base interactions energy: -495.266 where: short stacking energy: -222.511 Base-Backbone interact. energy: -1.913 local terms energy: -240.138107 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -66.510 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -725.668542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.668542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.895328 (E_RNA) where: Base-Base interactions energy: -509.296 where: short stacking energy: -214.385 Base-Backbone interact. energy: 1.314 local terms energy: -217.914197 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -60.059 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: 212 Temperature: 1.000000 Total energy: -707.957077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.957077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.050147 (E_RNA) where: Base-Base interactions energy: -479.446 where: short stacking energy: -229.737 Base-Backbone interact. energy: -0.032 local terms energy: -229.571728 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -66.402 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: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -694.112944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.112944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.305944 (E_RNA) where: Base-Base interactions energy: -481.363 where: short stacking energy: -221.488 Base-Backbone interact. energy: -0.615 local terms energy: -212.328445 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -62.045 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: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -693.123677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.123677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.226032 (E_RNA) where: Base-Base interactions energy: -483.156 where: short stacking energy: -230.098 Base-Backbone interact. energy: -0.597 local terms energy: -211.472775 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -637.415049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.415049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.673119 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -181.512 Base-Backbone interact. energy: -0.767 local terms energy: -206.912588 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -612.473668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.473668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.390136 (E_RNA) where: Base-Base interactions energy: -424.200 where: short stacking energy: -196.526 Base-Backbone interact. energy: -0.712 local terms energy: -189.477673 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -61.223 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -602.714529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.714529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.118677 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -200.470 Base-Backbone interact. energy: -0.023 local terms energy: -175.742075 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -57.143 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -600.899644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.899644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.621955 (E_RNA) where: Base-Base interactions energy: -418.671 where: short stacking energy: -171.756 Base-Backbone interact. energy: 0.536 local terms energy: -183.486876 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -54.471 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -518.841406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.841406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.236633 (E_RNA) where: Base-Base interactions energy: -357.033 where: short stacking energy: -156.622 Base-Backbone interact. energy: 0.597 local terms energy: -167.800444 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -728.832225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.832225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.048061 (E_RNA) where: Base-Base interactions energy: -515.729 where: short stacking energy: -219.909 Base-Backbone interact. energy: -0.106 local terms energy: -213.213097 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -717.156728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.156728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.457373 (E_RNA) where: Base-Base interactions energy: -483.808 where: short stacking energy: -224.938 Base-Backbone interact. energy: -0.658 local terms energy: -232.992088 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -60.192 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: 213 Temperature: 1.000000 Total energy: -702.949506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.949506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.356319 (E_RNA) where: Base-Base interactions energy: -488.414 where: short stacking energy: -217.584 Base-Backbone interact. energy: -0.118 local terms energy: -214.824236 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -63.048 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: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -699.956043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.956043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.113872 (E_RNA) where: Base-Base interactions energy: -479.182 where: short stacking energy: -225.090 Base-Backbone interact. energy: -0.115 local terms energy: -220.816172 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -61.392 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: 213 Temperature: 1.100000 Total energy: -671.934496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.934496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.323229 (E_RNA) where: Base-Base interactions energy: -467.127 where: short stacking energy: -227.773 Base-Backbone interact. energy: -0.046 local terms energy: -205.149693 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -64.418 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -677.747721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.747721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.359891 (E_RNA) where: Base-Base interactions energy: -464.831 where: short stacking energy: -220.751 Base-Backbone interact. energy: -0.685 local terms energy: -212.843610 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -65.154 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -649.993015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.993015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.399647 (E_RNA) where: Base-Base interactions energy: -452.236 where: short stacking energy: -204.125 Base-Backbone interact. energy: -1.304 local terms energy: -196.859288 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -57.041 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: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -596.364753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.851094 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -200.701 Base-Backbone interact. energy: -0.782 local terms energy: -176.852958 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -561.402381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.402381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.138256 (E_RNA) where: Base-Base interactions energy: -375.684 where: short stacking energy: -172.994 Base-Backbone interact. energy: -1.113 local terms energy: -185.340801 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -41.224 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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -555.738435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.738435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.526286 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -145.770 Base-Backbone interact. energy: -0.325 local terms energy: -175.355101 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -736.922836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.922836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.056120 (E_RNA) where: Base-Base interactions energy: -509.807 where: short stacking energy: -221.279 Base-Backbone interact. energy: 0.189 local terms energy: -227.438522 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -713.488419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.488419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.560166 (E_RNA) where: Base-Base interactions energy: -485.549 where: short stacking energy: -230.228 Base-Backbone interact. energy: -0.200 local terms energy: -228.811371 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -70.790 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: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -698.046763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.046763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.277404 (E_RNA) where: Base-Base interactions energy: -473.370 where: short stacking energy: -206.267 Base-Backbone interact. energy: -0.926 local terms energy: -223.980992 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -65.567 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: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -680.615143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.615143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.466661 (E_RNA) where: Base-Base interactions energy: -467.952 where: short stacking energy: -207.424 Base-Backbone interact. energy: -0.747 local terms energy: -212.767332 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -60.339 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: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -687.669124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.669124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.020093 (E_RNA) where: Base-Base interactions energy: -471.599 where: short stacking energy: -219.519 Base-Backbone interact. energy: -0.809 local terms energy: -215.612049 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -61.376 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: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -657.895687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.895687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.310597 (E_RNA) where: Base-Base interactions energy: -466.473 where: short stacking energy: -212.634 Base-Backbone interact. energy: 1.174 local terms energy: -193.011758 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -57.275 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: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -603.526383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.077157 (E_RNA) where: Base-Base interactions energy: -419.669 where: short stacking energy: -186.380 Base-Backbone interact. energy: 0.790 local terms energy: -185.197736 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -615.084781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.084781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.393981 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -195.953 Base-Backbone interact. energy: 0.688 local terms energy: -187.315033 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -58.478 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: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -581.111237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.111237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.701188 (E_RNA) where: Base-Base interactions energy: -408.507 where: short stacking energy: -167.721 Base-Backbone interact. energy: -1.880 local terms energy: -171.313880 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.444 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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -527.054891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.054891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.865926 (E_RNA) where: Base-Base interactions energy: -361.806 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.913 local terms energy: -168.147208 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -738.138558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.138558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.534151 (E_RNA) where: Base-Base interactions energy: -501.701 where: short stacking energy: -217.597 Base-Backbone interact. energy: -0.054 local terms energy: -236.779593 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -702.527265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.527265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.889176 (E_RNA) where: Base-Base interactions energy: -483.979 where: short stacking energy: -213.168 Base-Backbone interact. energy: -0.271 local terms energy: -218.639202 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -63.602 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: 215 Temperature: 1.000000 Total energy: -701.447940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.447940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.217965 (E_RNA) where: Base-Base interactions energy: -478.474 where: short stacking energy: -226.753 Base-Backbone interact. energy: -0.014 local terms energy: -223.730017 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -665.910089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.910089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.213599 (E_RNA) where: Base-Base interactions energy: -454.908 where: short stacking energy: -201.666 Base-Backbone interact. energy: 1.017 local terms energy: -212.323092 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -56.910 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: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -665.391717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.391717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.821480 (E_RNA) where: Base-Base interactions energy: -463.306 where: short stacking energy: -207.891 Base-Backbone interact. energy: 0.595 local terms energy: -203.111219 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -58.049 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: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -658.529631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.529631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.525082 (E_RNA) where: Base-Base interactions energy: -448.046 where: short stacking energy: -211.130 Base-Backbone interact. energy: 0.228 local terms energy: -211.707579 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -64.021 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: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -609.902764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.902764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.210341 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -196.008 Base-Backbone interact. energy: -0.595 local terms energy: -190.391994 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -51.561 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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -601.477353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.477353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356743 (E_RNA) where: Base-Base interactions energy: -428.353 where: short stacking energy: -172.894 Base-Backbone interact. energy: -1.640 local terms energy: -173.363703 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -44.909 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: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -575.457407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.457407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.626054 (E_RNA) where: Base-Base interactions energy: -406.956 where: short stacking energy: -185.797 Base-Backbone interact. energy: -0.277 local terms energy: -169.392614 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -54.169 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: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -540.372629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.372629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.331547 (E_RNA) where: Base-Base interactions energy: -375.813 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.393 local terms energy: -172.124916 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -725.059053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.059053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.634257 (E_RNA) where: Base-Base interactions energy: -497.700 where: short stacking energy: -215.201 Base-Backbone interact. energy: -1.049 local terms energy: -226.885765 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -59.156 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: 216 Temperature: 0.950000 Total energy: -693.090354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.090354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.279714 (E_RNA) where: Base-Base interactions energy: -476.855 where: short stacking energy: -216.690 Base-Backbone interact. energy: -0.253 local terms energy: -216.171728 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -61.791 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: 216 Temperature: 1.000000 Total energy: -700.161420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.161420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.641323 (E_RNA) where: Base-Base interactions energy: -482.174 where: short stacking energy: -230.409 Base-Backbone interact. energy: 1.721 local terms energy: -220.188895 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -61.512 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: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -669.146867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.146867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.038790 (E_RNA) where: Base-Base interactions energy: -457.463 where: short stacking energy: -212.109 Base-Backbone interact. energy: -0.012 local terms energy: -212.563364 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -60.144 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: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -657.811331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.811331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.163760 (E_RNA) where: Base-Base interactions energy: -466.704 where: short stacking energy: -209.948 Base-Backbone interact. energy: -0.952 local terms energy: -190.507400 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -654.926903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.926903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.140401 (E_RNA) where: Base-Base interactions energy: -459.867 where: short stacking energy: -203.445 Base-Backbone interact. energy: -0.385 local terms energy: -195.887867 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -59.189 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: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -626.869864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.869864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.817543 (E_RNA) where: Base-Base interactions energy: -421.631 where: short stacking energy: -193.795 Base-Backbone interact. energy: -0.009 local terms energy: -206.178031 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -50.627 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: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -605.077197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.077197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.821114 (E_RNA) where: Base-Base interactions energy: -407.978 where: short stacking energy: -180.270 Base-Backbone interact. energy: -0.369 local terms energy: -197.474709 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -544.466923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.466923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.769681 (E_RNA) where: Base-Base interactions energy: -388.534 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.250 local terms energy: -158.985870 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 3.303 (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: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -561.940718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.940718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.805033 (E_RNA) where: Base-Base interactions energy: -388.253 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.108 local terms energy: -174.444119 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -745.944028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.944028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.010817 (E_RNA) where: Base-Base interactions energy: -514.860 where: short stacking energy: -231.347 Base-Backbone interact. energy: -1.085 local terms energy: -230.066020 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -66.387 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -721.453929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.453929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.932347 (E_RNA) where: Base-Base interactions energy: -491.902 where: short stacking energy: -235.132 Base-Backbone interact. energy: -0.591 local terms energy: -229.439877 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -63.841 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -710.999636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.999636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.220545 (E_RNA) where: Base-Base interactions energy: -490.501 where: short stacking energy: -235.468 Base-Backbone interact. energy: -0.070 local terms energy: -220.649393 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -64.955 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: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -685.659395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.659395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.206189 (E_RNA) where: Base-Base interactions energy: -466.824 where: short stacking energy: -205.654 Base-Backbone interact. energy: -0.805 local terms energy: -218.577110 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -672.031806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.031806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.428587 (E_RNA) where: Base-Base interactions energy: -451.556 where: short stacking energy: -210.663 Base-Backbone interact. energy: -0.203 local terms energy: -220.668820 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -63.110 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: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -639.354994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.354994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.720011 (E_RNA) where: Base-Base interactions energy: -437.677 where: short stacking energy: -191.749 Base-Backbone interact. energy: -0.530 local terms energy: -201.512355 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -56.823 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -626.607674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.607674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.194059 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.380 local terms energy: -204.845760 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -50.330 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -569.162547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.162547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.987801 (E_RNA) where: Base-Base interactions energy: -390.617 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.156 local terms energy: -179.214784 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -41.436 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: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -600.995174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.995174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.351279 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -184.965 Base-Backbone interact. energy: 0.226 local terms energy: -188.369273 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -53.935 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: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -543.282253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.282253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.704123 (E_RNA) where: Base-Base interactions energy: -369.214 where: short stacking energy: -150.287 Base-Backbone interact. energy: -1.017 local terms energy: -174.473540 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -735.555770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.555770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.717970 (E_RNA) where: Base-Base interactions energy: -510.049 where: short stacking energy: -236.983 Base-Backbone interact. energy: -0.022 local terms energy: -225.646680 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -65.914 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: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -708.371574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.371574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.557955 (E_RNA) where: Base-Base interactions energy: -501.559 where: short stacking energy: -212.478 Base-Backbone interact. energy: -0.299 local terms energy: -206.699524 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -56.973 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -701.850321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.850321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.018765 (E_RNA) where: Base-Base interactions energy: -483.812 where: short stacking energy: -219.329 Base-Backbone interact. energy: -1.044 local terms energy: -217.162284 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -64.768 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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -683.083620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.083620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.596588 (E_RNA) where: Base-Base interactions energy: -460.769 where: short stacking energy: -217.843 Base-Backbone interact. energy: -0.761 local terms energy: -222.066337 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -61.446 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -661.096152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.096152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.699044 (E_RNA) where: Base-Base interactions energy: -474.960 where: short stacking energy: -214.231 Base-Backbone interact. energy: -0.367 local terms energy: -186.371860 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -60.547 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -663.646481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.646481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.402012 (E_RNA) where: Base-Base interactions energy: -451.286 where: short stacking energy: -205.847 Base-Backbone interact. energy: -0.464 local terms energy: -212.652540 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -59.320 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -643.363333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.363333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.010069 (E_RNA) where: Base-Base interactions energy: -451.594 where: short stacking energy: -198.687 Base-Backbone interact. energy: -0.027 local terms energy: -192.389194 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -55.637 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: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -566.575926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.575926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266144 (E_RNA) where: Base-Base interactions energy: -393.845 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.295 local terms energy: -174.126413 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -579.339871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.339871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.888983 (E_RNA) where: Base-Base interactions energy: -403.537 where: short stacking energy: -181.971 Base-Backbone interact. energy: 2.642 local terms energy: -178.994044 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -51.067 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: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -556.126486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.126486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.989634 (E_RNA) where: Base-Base interactions energy: -390.393 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.147 local terms energy: -167.449820 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -728.082570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.082570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.536896 (E_RNA) where: Base-Base interactions energy: -505.158 where: short stacking energy: -228.929 Base-Backbone interact. energy: -0.271 local terms energy: -223.107759 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -67.273 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: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -706.281147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.281147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.856756 (E_RNA) where: Base-Base interactions energy: -503.525 where: short stacking energy: -233.396 Base-Backbone interact. energy: -0.255 local terms energy: -203.076566 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -66.188 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -713.252678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.252678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.459655 (E_RNA) where: Base-Base interactions energy: -496.307 where: short stacking energy: -217.997 Base-Backbone interact. energy: -0.809 local terms energy: -216.343972 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -62.088 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -675.650301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.650301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.195435 (E_RNA) where: Base-Base interactions energy: -458.487 where: short stacking energy: -208.030 Base-Backbone interact. energy: -1.454 local terms energy: -216.254425 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -59.759 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -660.412846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.412846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.480870 (E_RNA) where: Base-Base interactions energy: -456.691 where: short stacking energy: -205.239 Base-Backbone interact. energy: -0.058 local terms energy: -203.732444 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -58.066 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -651.634479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.634479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.469717 (E_RNA) where: Base-Base interactions energy: -446.476 where: short stacking energy: -202.829 Base-Backbone interact. energy: -0.455 local terms energy: -205.538855 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -58.112 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: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -631.245963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.245963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.439059 (E_RNA) where: Base-Base interactions energy: -422.756 where: short stacking energy: -194.523 Base-Backbone interact. energy: -0.016 local terms energy: -209.667138 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -58.144 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -602.570655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.570655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.707418 (E_RNA) where: Base-Base interactions energy: -408.851 where: short stacking energy: -198.502 Base-Backbone interact. energy: -0.390 local terms energy: -194.466862 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -56.088 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -565.021994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.021994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.554572 (E_RNA) where: Base-Base interactions energy: -388.838 where: short stacking energy: -176.941 Base-Backbone interact. energy: -1.043 local terms energy: -175.672791 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -554.986735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.986735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.202876 (E_RNA) where: Base-Base interactions energy: -369.582 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.885 local terms energy: -186.735859 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 2.216 (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: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -742.070997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.070997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.562485 (E_RNA) where: Base-Base interactions energy: -505.915 where: short stacking energy: -231.397 Base-Backbone interact. energy: -0.138 local terms energy: -236.510142 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -66.526 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -718.354036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.354036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.974205 (E_RNA) where: Base-Base interactions energy: -497.407 where: short stacking energy: -233.276 Base-Backbone interact. energy: -1.113 local terms energy: -220.453926 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -65.113 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: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -687.910174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.910174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.111380 (E_RNA) where: Base-Base interactions energy: -478.331 where: short stacking energy: -208.363 Base-Backbone interact. energy: -0.060 local terms energy: -209.720791 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -688.721561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.721561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.832536 (E_RNA) where: Base-Base interactions energy: -476.736 where: short stacking energy: -216.504 Base-Backbone interact. energy: -0.805 local terms energy: -211.291541 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -61.065 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -657.971663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.971663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.441178 (E_RNA) where: Base-Base interactions energy: -468.460 where: short stacking energy: -201.576 Base-Backbone interact. energy: -0.936 local terms energy: -190.045635 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -657.288894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.288894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.644504 (E_RNA) where: Base-Base interactions energy: -449.777 where: short stacking energy: -207.958 Base-Backbone interact. energy: -0.826 local terms energy: -207.041559 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -62.731 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -612.143845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.143845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.790845 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -189.892 Base-Backbone interact. energy: -0.218 local terms energy: -192.622444 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -50.626 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: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -622.073108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.073108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.782414 (E_RNA) where: Base-Base interactions energy: -422.974 where: short stacking energy: -188.611 Base-Backbone interact. energy: -0.003 local terms energy: -199.805600 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -58.133 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -614.532051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.532051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.887091 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -174.695 Base-Backbone interact. energy: -0.710 local terms energy: -195.237265 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -544.354330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.354330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.909322 (E_RNA) where: Base-Base interactions energy: -368.587 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.447 local terms energy: -176.875840 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -735.710311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.710311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.143994 (E_RNA) where: Base-Base interactions energy: -511.856 where: short stacking energy: -236.715 Base-Backbone interact. energy: -0.327 local terms energy: -223.960932 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -65.845 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: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -704.484455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.484455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.590486 (E_RNA) where: Base-Base interactions energy: -475.707 where: short stacking energy: -219.997 Base-Backbone interact. energy: -1.289 local terms energy: -227.593609 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -63.871 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: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -691.757582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.757582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.426192 (E_RNA) where: Base-Base interactions energy: -461.046 where: short stacking energy: -224.186 Base-Backbone interact. energy: -1.664 local terms energy: -229.715683 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -63.383 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: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -689.235167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.235167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.796329 (E_RNA) where: Base-Base interactions energy: -469.475 where: short stacking energy: -214.346 Base-Backbone interact. energy: -1.041 local terms energy: -219.280911 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -59.620 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -644.850411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.850411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.798375 (E_RNA) where: Base-Base interactions energy: -448.730 where: short stacking energy: -189.939 Base-Backbone interact. energy: 0.459 local terms energy: -197.527676 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -57.311 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: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -641.086355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.086355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.172609 (E_RNA) where: Base-Base interactions energy: -446.516 where: short stacking energy: -195.304 Base-Backbone interact. energy: -0.486 local terms energy: -194.170382 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -51.373 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: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -630.349428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.349428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.612962 (E_RNA) where: Base-Base interactions energy: -427.582 where: short stacking energy: -183.039 Base-Backbone interact. energy: -1.112 local terms energy: -201.919284 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -54.256 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: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -648.099745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.099745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.429819 (E_RNA) where: Base-Base interactions energy: -448.795 where: short stacking energy: -197.099 Base-Backbone interact. energy: -0.063 local terms energy: -200.571584 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -54.768 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: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -601.554179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.554179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.745586 (E_RNA) where: Base-Base interactions energy: -405.721 where: short stacking energy: -176.223 Base-Backbone interact. energy: -0.038 local terms energy: -195.986067 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -543.295273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.295273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.061764 (E_RNA) where: Base-Base interactions energy: -372.614 where: short stacking energy: -159.021 Base-Backbone interact. energy: 0.373 local terms energy: -171.820640 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -727.064008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.064008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.494347 (E_RNA) where: Base-Base interactions energy: -495.446 where: short stacking energy: -228.366 Base-Backbone interact. energy: -0.381 local terms energy: -231.668165 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -59.243 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -717.874775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.874775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.193174 (E_RNA) where: Base-Base interactions energy: -492.096 where: short stacking energy: -224.055 Base-Backbone interact. energy: -1.209 local terms energy: -224.887981 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -720.130213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.130213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.428774 (E_RNA) where: Base-Base interactions energy: -489.794 where: short stacking energy: -232.273 Base-Backbone interact. energy: -0.823 local terms energy: -229.811461 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -63.794 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -666.067577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.067577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.471099 (E_RNA) where: Base-Base interactions energy: -466.295 where: short stacking energy: -217.479 Base-Backbone interact. energy: -0.687 local terms energy: -199.489139 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -53.719 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -662.336340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.336340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.719087 (E_RNA) where: Base-Base interactions energy: -454.025 where: short stacking energy: -204.831 Base-Backbone interact. energy: -0.021 local terms energy: -208.672618 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -54.085 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: 222 Temperature: 1.150000 Total energy: -675.878352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.878352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.699086 (E_RNA) where: Base-Base interactions energy: -476.368 where: short stacking energy: -220.215 Base-Backbone interact. energy: -1.796 local terms energy: -198.535345 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -59.496 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: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -633.807105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.807105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.069631 (E_RNA) where: Base-Base interactions energy: -446.161 where: short stacking energy: -185.730 Base-Backbone interact. energy: 0.131 local terms energy: -188.038931 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -612.611641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.611641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.422604 (E_RNA) where: Base-Base interactions energy: -409.698 where: short stacking energy: -188.523 Base-Backbone interact. energy: -0.920 local terms energy: -202.804680 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -52.492 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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -604.400673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.400673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.635435 (E_RNA) where: Base-Base interactions energy: -418.919 where: short stacking energy: -185.209 Base-Backbone interact. energy: -0.896 local terms energy: -185.820210 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -51.578 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: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -525.482763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.482763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.907352 (E_RNA) where: Base-Base interactions energy: -355.879 where: short stacking energy: -166.392 Base-Backbone interact. energy: -2.183 local terms energy: -170.845843 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 3.425 (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: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -730.037630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.037630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.330591 (E_RNA) where: Base-Base interactions energy: -507.548 where: short stacking energy: -226.509 Base-Backbone interact. energy: -0.544 local terms energy: -222.239099 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -60.045 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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -699.393523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.393523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.630058 (E_RNA) where: Base-Base interactions energy: -472.629 where: short stacking energy: -213.963 Base-Backbone interact. energy: 0.132 local terms energy: -227.133337 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -61.138 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -707.541779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.541779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.787441 (E_RNA) where: Base-Base interactions energy: -486.977 where: short stacking energy: -225.066 Base-Backbone interact. energy: -0.720 local terms energy: -220.090367 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -62.625 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -684.457011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.457011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.032633 (E_RNA) where: Base-Base interactions energy: -477.420 where: short stacking energy: -206.626 Base-Backbone interact. energy: -0.430 local terms energy: -207.182656 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -60.363 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: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -670.564583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.564583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.937960 (E_RNA) where: Base-Base interactions energy: -446.429 where: short stacking energy: -201.890 Base-Backbone interact. energy: -0.251 local terms energy: -224.257333 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -61.133 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -637.278574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.278574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.678520 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -196.549 Base-Backbone interact. energy: 0.654 local terms energy: -200.833949 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -640.918759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.918759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.036455 (E_RNA) where: Base-Base interactions energy: -425.378 where: short stacking energy: -200.697 Base-Backbone interact. energy: -0.086 local terms energy: -216.572285 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -598.897025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.897025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.963293 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -181.389 Base-Backbone interact. energy: 0.474 local terms energy: -172.735291 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -51.996 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: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -599.847705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.847705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.623266 (E_RNA) where: Base-Base interactions energy: -419.242 where: short stacking energy: -183.808 Base-Backbone interact. energy: -0.747 local terms energy: -180.634475 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -56.511 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -530.066406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.066406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.625785 (E_RNA) where: Base-Base interactions energy: -349.941 where: short stacking energy: -142.123 Base-Backbone interact. energy: -0.478 local terms energy: -183.206596 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 3.559 (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: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -712.449121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.449121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.687086 (E_RNA) where: Base-Base interactions energy: -483.507 where: short stacking energy: -213.846 Base-Backbone interact. energy: -0.161 local terms energy: -229.019065 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -63.058 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: 224 Temperature: 0.950000 Total energy: -717.475895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.475895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.782803 (E_RNA) where: Base-Base interactions energy: -494.524 where: short stacking energy: -225.772 Base-Backbone interact. energy: -0.291 local terms energy: -222.967614 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -58.617 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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -698.336276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.336276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.573918 (E_RNA) where: Base-Base interactions energy: -485.431 where: short stacking energy: -214.611 Base-Backbone interact. energy: -0.361 local terms energy: -212.781780 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -59.466 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -664.080529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.080529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.794601 (E_RNA) where: Base-Base interactions energy: -454.195 where: short stacking energy: -201.229 Base-Backbone interact. energy: 0.007 local terms energy: -210.605948 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -59.266 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -651.661031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.661031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.251469 (E_RNA) where: Base-Base interactions energy: -448.043 where: short stacking energy: -199.770 Base-Backbone interact. energy: -0.239 local terms energy: -203.969517 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -55.253 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -642.264232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.264232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.452438 (E_RNA) where: Base-Base interactions energy: -446.128 where: short stacking energy: -194.880 Base-Backbone interact. energy: -0.975 local terms energy: -195.349271 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -632.968643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.968643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.423430 (E_RNA) where: Base-Base interactions energy: -432.459 where: short stacking energy: -192.053 Base-Backbone interact. energy: -0.952 local terms energy: -200.012277 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.672 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: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -660.596413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.596413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.749516 (E_RNA) where: Base-Base interactions energy: -452.145 where: short stacking energy: -213.433 Base-Backbone interact. energy: -1.119 local terms energy: -207.485156 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -590.707184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.707184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.113132 (E_RNA) where: Base-Base interactions energy: -402.314 where: short stacking energy: -187.256 Base-Backbone interact. energy: -0.655 local terms energy: -188.144143 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -53.499 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: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -541.561051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.561051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.766568 (E_RNA) where: Base-Base interactions energy: -374.167 where: short stacking energy: -163.235 Base-Backbone interact. energy: 1.222 local terms energy: -169.821721 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -723.961104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.961104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.244543 (E_RNA) where: Base-Base interactions energy: -487.444 where: short stacking energy: -224.639 Base-Backbone interact. energy: -0.166 local terms energy: -236.635309 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -63.022 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: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -732.462269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.462269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.889082 (E_RNA) where: Base-Base interactions energy: -503.326 where: short stacking energy: -236.132 Base-Backbone interact. energy: 0.760 local terms energy: -230.323631 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -65.923 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -699.554485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.554485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.103705 (E_RNA) where: Base-Base interactions energy: -486.928 where: short stacking energy: -206.073 Base-Backbone interact. energy: -0.838 local terms energy: -212.338063 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -54.167 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: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -671.797295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.797295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.499989 (E_RNA) where: Base-Base interactions energy: -460.787 where: short stacking energy: -211.020 Base-Backbone interact. energy: -0.480 local terms energy: -212.232708 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -55.676 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -654.741503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.741503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.413971 (E_RNA) where: Base-Base interactions energy: -450.986 where: short stacking energy: -203.812 Base-Backbone interact. energy: 0.820 local terms energy: -205.247295 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -55.874 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -667.886140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.886140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.338958 (E_RNA) where: Base-Base interactions energy: -453.627 where: short stacking energy: -206.559 Base-Backbone interact. energy: -0.590 local terms energy: -214.121933 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -637.193107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.193107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.404067 (E_RNA) where: Base-Base interactions energy: -459.266 where: short stacking energy: -204.472 Base-Backbone interact. energy: 1.377 local terms energy: -179.514770 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -55.249 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: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -649.785189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.785189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.242133 (E_RNA) where: Base-Base interactions energy: -459.800 where: short stacking energy: -218.927 Base-Backbone interact. energy: 0.082 local terms energy: -190.524810 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -58.024 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -596.662898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.662898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.837399 (E_RNA) where: Base-Base interactions energy: -418.208 where: short stacking energy: -183.035 Base-Backbone interact. energy: 1.282 local terms energy: -180.910998 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -54.427 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: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -561.254282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.254282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.291898 (E_RNA) where: Base-Base interactions energy: -394.740 where: short stacking energy: -177.637 Base-Backbone interact. energy: 0.409 local terms energy: -167.961737 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -722.271215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.271215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.561854 (E_RNA) where: Base-Base interactions energy: -499.955 where: short stacking energy: -232.365 Base-Backbone interact. energy: -0.264 local terms energy: -222.343086 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -66.206 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: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -732.089971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.089971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.363304 (E_RNA) where: Base-Base interactions energy: -512.155 where: short stacking energy: -233.173 Base-Backbone interact. energy: -0.141 local terms energy: -220.066780 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -66.393 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: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -697.814127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.814127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.206147 (E_RNA) where: Base-Base interactions energy: -472.605 where: short stacking energy: -192.066 Base-Backbone interact. energy: -1.955 local terms energy: -223.646361 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -60.007 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -677.674593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.674593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.032554 (E_RNA) where: Base-Base interactions energy: -473.568 where: short stacking energy: -206.790 Base-Backbone interact. energy: -0.377 local terms energy: -204.087527 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -55.448 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -666.483847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.483847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.461014 (E_RNA) where: Base-Base interactions energy: -464.634 where: short stacking energy: -205.459 Base-Backbone interact. energy: -0.036 local terms energy: -202.790602 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -635.033529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.033529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.565025 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -179.250 Base-Backbone interact. energy: -1.375 local terms energy: -199.823553 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -622.321705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.321705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.873953 (E_RNA) where: Base-Base interactions energy: -423.346 where: short stacking energy: -188.264 Base-Backbone interact. energy: 0.467 local terms energy: -199.994523 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -626.785130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.785130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.686967 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -195.830 Base-Backbone interact. energy: -0.214 local terms energy: -195.949469 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -566.722338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.722338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.138325 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -169.628 Base-Backbone interact. energy: 0.182 local terms energy: -170.918226 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -550.087521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.087521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.535216 (E_RNA) where: Base-Base interactions energy: -376.895 where: short stacking energy: -163.933 Base-Backbone interact. energy: -1.863 local terms energy: -173.777180 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 2.448 (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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -718.419737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.419737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.658348 (E_RNA) where: Base-Base interactions energy: -496.725 where: short stacking energy: -225.592 Base-Backbone interact. energy: -0.326 local terms energy: -221.607797 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -710.227760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.227760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.673488 (E_RNA) where: Base-Base interactions energy: -481.487 where: short stacking energy: -224.542 Base-Backbone interact. energy: -1.610 local terms energy: -227.575794 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -67.100 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -693.693461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.693461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.264191 (E_RNA) where: Base-Base interactions energy: -487.030 where: short stacking energy: -207.496 Base-Backbone interact. energy: -1.388 local terms energy: -205.846503 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -60.557 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -687.048549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.048549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.483739 (E_RNA) where: Base-Base interactions energy: -473.888 where: short stacking energy: -218.630 Base-Backbone interact. energy: -0.408 local terms energy: -213.187628 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -62.446 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -655.914770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.914770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.395376 (E_RNA) where: Base-Base interactions energy: -467.144 where: short stacking energy: -210.360 Base-Backbone interact. energy: -0.045 local terms energy: -189.205799 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -56.790 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -660.498663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.498663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.681648 (E_RNA) where: Base-Base interactions energy: -461.446 where: short stacking energy: -199.094 Base-Backbone interact. energy: -0.487 local terms energy: -198.749077 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -57.629 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -632.577182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.577182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.914455 (E_RNA) where: Base-Base interactions energy: -428.775 where: short stacking energy: -198.734 Base-Backbone interact. energy: -0.296 local terms energy: -203.843456 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -60.715 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: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -604.532199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.532199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.774508 (E_RNA) where: Base-Base interactions energy: -409.213 where: short stacking energy: -188.266 Base-Backbone interact. energy: -1.430 local terms energy: -194.131404 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -55.618 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: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -558.491288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.491288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.664035 (E_RNA) where: Base-Base interactions energy: -394.261 where: short stacking energy: -166.091 Base-Backbone interact. energy: 2.252 local terms energy: -167.654628 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -553.608396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.608396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.965557 (E_RNA) where: Base-Base interactions energy: -400.394 where: short stacking energy: -175.422 Base-Backbone interact. energy: -1.167 local terms energy: -154.405162 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -710.847099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.847099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.029307 (E_RNA) where: Base-Base interactions energy: -498.540 where: short stacking energy: -219.863 Base-Backbone interact. energy: -0.752 local terms energy: -211.736490 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -61.502 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: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -712.542132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.542132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.306138 (E_RNA) where: Base-Base interactions energy: -497.639 where: short stacking energy: -233.706 Base-Backbone interact. energy: 1.818 local terms energy: -217.484529 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -60.212 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: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -688.694316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.694316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.523006 (E_RNA) where: Base-Base interactions energy: -465.204 where: short stacking energy: -222.729 Base-Backbone interact. energy: -0.054 local terms energy: -224.264743 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -64.316 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -680.599600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.599600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.960423 (E_RNA) where: Base-Base interactions energy: -468.894 where: short stacking energy: -198.471 Base-Backbone interact. energy: -1.281 local terms energy: -210.785242 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -64.204 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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -658.625486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.625486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.678304 (E_RNA) where: Base-Base interactions energy: -468.662 where: short stacking energy: -213.868 Base-Backbone interact. energy: -0.076 local terms energy: -189.940185 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -56.220 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -660.672252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.672252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.989770 (E_RNA) where: Base-Base interactions energy: -469.352 where: short stacking energy: -212.134 Base-Backbone interact. energy: -0.062 local terms energy: -192.575939 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -57.223 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -615.860249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.860249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.307249 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -182.349 Base-Backbone interact. energy: -0.274 local terms energy: -194.510921 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -56.239 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -627.476260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.476260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.006061 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -205.485 Base-Backbone interact. energy: 5.341 local terms energy: -197.538437 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -61.507 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: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -578.739505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.739505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.602702 (E_RNA) where: Base-Base interactions energy: -401.361 where: short stacking energy: -186.106 Base-Backbone interact. energy: -0.128 local terms energy: -180.114123 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -550.817933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.817933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.795662 (E_RNA) where: Base-Base interactions energy: -391.457 where: short stacking energy: -173.290 Base-Backbone interact. energy: -1.469 local terms energy: -158.869383 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -41.931 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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -710.883282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.883282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.304310 (E_RNA) where: Base-Base interactions energy: -506.435 where: short stacking energy: -217.718 Base-Backbone interact. energy: -1.555 local terms energy: -203.314883 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -58.561 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: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -713.174573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.174573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.489065 (E_RNA) where: Base-Base interactions energy: -487.047 where: short stacking energy: -228.217 Base-Backbone interact. energy: -1.029 local terms energy: -225.413120 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -68.748 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -691.138189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.138189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.459449 (E_RNA) where: Base-Base interactions energy: -464.958 where: short stacking energy: -202.841 Base-Backbone interact. energy: -0.252 local terms energy: -226.249580 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -60.443 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: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -710.276952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.276952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.568052 (E_RNA) where: Base-Base interactions energy: -489.290 where: short stacking energy: -210.405 Base-Backbone interact. energy: -0.250 local terms energy: -221.028097 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -63.079 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: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -638.669918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.669918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.288440 (E_RNA) where: Base-Base interactions energy: -438.472 where: short stacking energy: -196.784 Base-Backbone interact. energy: -1.868 local terms energy: -198.948526 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -56.414 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: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -659.274703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.274703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.347043 (E_RNA) where: Base-Base interactions energy: -459.642 where: short stacking energy: -213.224 Base-Backbone interact. energy: -0.549 local terms energy: -199.156186 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -54.462 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: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -630.787290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.787290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.862720 (E_RNA) where: Base-Base interactions energy: -433.834 where: short stacking energy: -200.880 Base-Backbone interact. energy: -0.503 local terms energy: -197.525884 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -59.996 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -609.546665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.546665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.235887 (E_RNA) where: Base-Base interactions energy: -419.867 where: short stacking energy: -187.543 Base-Backbone interact. energy: -0.042 local terms energy: -190.327143 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -54.219 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: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -587.577182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.577182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.742741 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -181.505 Base-Backbone interact. energy: 0.622 local terms energy: -173.921136 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -535.717218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.717218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.571382 (E_RNA) where: Base-Base interactions energy: -387.878 where: short stacking energy: -165.417 Base-Backbone interact. energy: 0.796 local terms energy: -149.490071 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -725.654559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.654559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.882843 (E_RNA) where: Base-Base interactions energy: -504.206 where: short stacking energy: -229.679 Base-Backbone interact. energy: -0.454 local terms energy: -221.223016 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -63.540 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -698.022608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.022608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.179941 (E_RNA) where: Base-Base interactions energy: -484.896 where: short stacking energy: -216.904 Base-Backbone interact. energy: -0.419 local terms energy: -212.865041 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -60.131 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: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -696.331732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.331732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.590795 (E_RNA) where: Base-Base interactions energy: -478.010 where: short stacking energy: -221.831 Base-Backbone interact. energy: 1.337 local terms energy: -219.917809 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -62.831 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: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -703.343361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.343361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.794883 (E_RNA) where: Base-Base interactions energy: -490.093 where: short stacking energy: -216.212 Base-Backbone interact. energy: 0.601 local terms energy: -214.303405 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -61.059 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: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -666.053311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.053311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.524234 (E_RNA) where: Base-Base interactions energy: -449.979 where: short stacking energy: -192.383 Base-Backbone interact. energy: 0.363 local terms energy: -216.907827 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -59.307 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -653.740261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.740261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.442525 (E_RNA) where: Base-Base interactions energy: -441.434 where: short stacking energy: -200.343 Base-Backbone interact. energy: -1.029 local terms energy: -211.979057 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -53.803 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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -642.747872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.747872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.134349 (E_RNA) where: Base-Base interactions energy: -442.867 where: short stacking energy: -196.996 Base-Backbone interact. energy: -0.260 local terms energy: -200.007003 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -58.342 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: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -625.590081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.590081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.976213 (E_RNA) where: Base-Base interactions energy: -439.288 where: short stacking energy: -203.476 Base-Backbone interact. energy: -0.171 local terms energy: -186.517278 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -578.032010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.032010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.553296 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.334 local terms energy: -174.902188 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -46.189 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: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -549.845816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.845816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.417909 (E_RNA) where: Base-Base interactions energy: -379.174 where: short stacking energy: -162.669 Base-Backbone interact. energy: -1.486 local terms energy: -169.758468 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -42.501 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: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -707.271031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.271031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.759143 (E_RNA) where: Base-Base interactions energy: -480.210 where: short stacking energy: -220.496 Base-Backbone interact. energy: -1.314 local terms energy: -226.234717 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -707.636228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.636228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.126067 (E_RNA) where: Base-Base interactions energy: -478.727 where: short stacking energy: -212.963 Base-Backbone interact. energy: -1.742 local terms energy: -227.657014 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -65.749 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -658.805898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.805898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.983280 (E_RNA) where: Base-Base interactions energy: -448.553 where: short stacking energy: -202.565 Base-Backbone interact. energy: -0.454 local terms energy: -209.975585 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -705.149810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.149810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.512644 (E_RNA) where: Base-Base interactions energy: -485.992 where: short stacking energy: -206.993 Base-Backbone interact. energy: -0.308 local terms energy: -219.212736 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -55.267 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: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -665.632280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.632280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.756533 (E_RNA) where: Base-Base interactions energy: -450.652 where: short stacking energy: -202.322 Base-Backbone interact. energy: -0.921 local terms energy: -214.183503 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -662.358987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.358987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.847376 (E_RNA) where: Base-Base interactions energy: -453.716 where: short stacking energy: -201.154 Base-Backbone interact. energy: -0.800 local terms energy: -208.331117 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -55.867 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -630.742530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.742530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.196720 (E_RNA) where: Base-Base interactions energy: -436.958 where: short stacking energy: -197.542 Base-Backbone interact. energy: -0.011 local terms energy: -194.228268 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -54.801 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -601.630821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.630821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.630036 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -180.227 Base-Backbone interact. energy: -0.177 local terms energy: -172.277777 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.541 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: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -594.885150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.885150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584740 (E_RNA) where: Base-Base interactions energy: -412.977 where: short stacking energy: -180.724 Base-Backbone interact. energy: -0.317 local terms energy: -182.291265 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -55.838 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: 231 Temperature: 1.350000 Total energy: -558.283888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.283888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.110227 (E_RNA) where: Base-Base interactions energy: -400.569 where: short stacking energy: -171.645 Base-Backbone interact. energy: -2.145 local terms energy: -156.395239 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -44.897 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: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -731.349141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.349141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.560512 (E_RNA) where: Base-Base interactions energy: -502.705 where: short stacking energy: -227.724 Base-Backbone interact. energy: -0.626 local terms energy: -228.230301 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -63.653 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -706.367859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.367859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.065709 (E_RNA) where: Base-Base interactions energy: -488.375 where: short stacking energy: -222.366 Base-Backbone interact. energy: -0.131 local terms energy: -218.559392 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -56.892 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -717.790266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.790266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.923635 (E_RNA) where: Base-Base interactions energy: -500.828 where: short stacking energy: -222.614 Base-Backbone interact. energy: -0.465 local terms energy: -216.630246 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -681.005673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.005673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.094715 (E_RNA) where: Base-Base interactions energy: -457.156 where: short stacking energy: -213.103 Base-Backbone interact. energy: -1.566 local terms energy: -223.373247 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -61.894 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: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -676.697988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.697988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.909498 (E_RNA) where: Base-Base interactions energy: -457.495 where: short stacking energy: -203.540 Base-Backbone interact. energy: 0.142 local terms energy: -219.556523 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -58.487 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: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -657.267113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.267113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.668764 (E_RNA) where: Base-Base interactions energy: -450.088 where: short stacking energy: -198.702 Base-Backbone interact. energy: -0.108 local terms energy: -207.473125 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -602.202359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.202359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.736931 (E_RNA) where: Base-Base interactions energy: -424.711 where: short stacking energy: -173.283 Base-Backbone interact. energy: -0.762 local terms energy: -178.263945 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -47.609 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: 232 Temperature: 1.250000 Total energy: -610.990872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.990872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.374399 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -191.854 Base-Backbone interact. energy: -0.036 local terms energy: -183.213193 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -51.695 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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -554.141553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.141553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.097037 (E_RNA) where: Base-Base interactions energy: -386.602 where: short stacking energy: -169.217 Base-Backbone interact. energy: -1.108 local terms energy: -167.386827 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -40.960 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: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -580.150482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.150482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.886978 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.237 local terms energy: -176.182142 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -46.910 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -719.698364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.698364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.859900 (E_RNA) where: Base-Base interactions energy: -497.814 where: short stacking energy: -233.743 Base-Backbone interact. energy: 0.102 local terms energy: -222.148247 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -61.181 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: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -739.269764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.269764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.775947 (E_RNA) where: Base-Base interactions energy: -515.300 where: short stacking energy: -232.028 Base-Backbone interact. energy: -1.020 local terms energy: -223.455463 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -59.828 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -706.438631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.438631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.633015 (E_RNA) where: Base-Base interactions energy: -494.126 where: short stacking energy: -214.931 Base-Backbone interact. energy: 0.932 local terms energy: -213.438874 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -56.306 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: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -668.211402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.211402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.656947 (E_RNA) where: Base-Base interactions energy: -460.163 where: short stacking energy: -216.860 Base-Backbone interact. energy: -0.174 local terms energy: -208.320820 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -55.144 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -674.721462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.721462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.311999 (E_RNA) where: Base-Base interactions energy: -460.992 where: short stacking energy: -201.188 Base-Backbone interact. energy: -0.913 local terms energy: -213.407442 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -60.560 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: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -651.768170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.768170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.610894 (E_RNA) where: Base-Base interactions energy: -448.068 where: short stacking energy: -197.304 Base-Backbone interact. energy: 2.357 local terms energy: -206.900003 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -58.502 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: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -592.909904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.909904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.500555 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -180.130 Base-Backbone interact. energy: 1.174 local terms energy: -174.034695 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -48.454 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: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -609.275928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.275928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.232273 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -182.164 Base-Backbone interact. energy: -0.311 local terms energy: -197.950886 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -50.981 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: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -567.824458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.824458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.530604 (E_RNA) where: Base-Base interactions energy: -394.927 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.327 local terms energy: -173.276240 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -38.095 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: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -563.938632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.938632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.180701 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.110 local terms energy: -168.763294 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -744.120633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.120633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.230336 (E_RNA) where: Base-Base interactions energy: -528.368 where: short stacking energy: -231.008 Base-Backbone interact. energy: -0.112 local terms energy: -215.749868 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -63.569 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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -711.164919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.164919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.635775 (E_RNA) where: Base-Base interactions energy: -487.655 where: short stacking energy: -221.027 Base-Backbone interact. energy: -1.250 local terms energy: -222.730862 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -59.865 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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -703.276441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.276441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.744709 (E_RNA) where: Base-Base interactions energy: -477.133 where: short stacking energy: -217.535 Base-Backbone interact. energy: -0.164 local terms energy: -226.447610 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -63.161 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -681.033720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.033720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.500963 (E_RNA) where: Base-Base interactions energy: -466.610 where: short stacking energy: -208.173 Base-Backbone interact. energy: -0.059 local terms energy: -214.831638 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -59.880 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -668.733795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.733795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.310486 (E_RNA) where: Base-Base interactions energy: -456.692 where: short stacking energy: -210.386 Base-Backbone interact. energy: -0.762 local terms energy: -211.856874 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -61.289 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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -625.033152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.033152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.369035 (E_RNA) where: Base-Base interactions energy: -441.281 where: short stacking energy: -192.618 Base-Backbone interact. energy: 0.718 local terms energy: -184.805794 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -54.302 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: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -614.729915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.729915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.621922 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -183.613 Base-Backbone interact. energy: -0.140 local terms energy: -201.104706 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -51.191 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: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -602.007250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.007250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.646459 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -186.800 Base-Backbone interact. energy: -0.196 local terms energy: -172.854140 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -603.871597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.871597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.675908 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -188.314 Base-Backbone interact. energy: -0.107 local terms energy: -188.788499 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -559.800805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.800805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.721341 (E_RNA) where: Base-Base interactions energy: -388.723 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.153 local terms energy: -171.845383 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -45.451 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: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -733.787813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.787813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.167841 (E_RNA) where: Base-Base interactions energy: -522.412 where: short stacking energy: -231.250 Base-Backbone interact. energy: -0.398 local terms energy: -211.357972 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -717.435666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.435666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.626068 (E_RNA) where: Base-Base interactions energy: -476.223 where: short stacking energy: -227.648 Base-Backbone interact. energy: -0.295 local terms energy: -241.108094 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -64.314 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -677.421613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.421613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.518374 (E_RNA) where: Base-Base interactions energy: -475.808 where: short stacking energy: -210.369 Base-Backbone interact. energy: -0.385 local terms energy: -201.324592 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -51.557 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: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -709.251556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.251556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.675024 (E_RNA) where: Base-Base interactions energy: -496.631 where: short stacking energy: -224.342 Base-Backbone interact. energy: -0.148 local terms energy: -212.896590 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -63.556 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: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -666.029763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.029763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.414527 (E_RNA) where: Base-Base interactions energy: -457.478 where: short stacking energy: -214.837 Base-Backbone interact. energy: -0.085 local terms energy: -208.851114 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -61.640 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: 235 Temperature: 1.150000 Total energy: -634.561833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.561833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.283897 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -188.998 Base-Backbone interact. energy: -1.758 local terms energy: -196.676640 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -631.649538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.649538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.002831 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -191.225 Base-Backbone interact. energy: -0.261 local terms energy: -197.101817 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -617.603520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.603520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.166448 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -198.865 Base-Backbone interact. energy: 1.539 local terms energy: -185.594965 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -53.827 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -577.752617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.752617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.877516 (E_RNA) where: Base-Base interactions energy: -396.742 where: short stacking energy: -175.172 Base-Backbone interact. energy: 0.725 local terms energy: -182.860290 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -582.534351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.534351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.622502 (E_RNA) where: Base-Base interactions energy: -419.099 where: short stacking energy: -183.595 Base-Backbone interact. energy: -0.343 local terms energy: -164.180442 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -746.154529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.154529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.477545 (E_RNA) where: Base-Base interactions energy: -515.541 where: short stacking energy: -229.457 Base-Backbone interact. energy: -1.428 local terms energy: -229.508170 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -63.210 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -705.094792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.094792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.293256 (E_RNA) where: Base-Base interactions energy: -501.821 where: short stacking energy: -232.554 Base-Backbone interact. energy: -0.113 local terms energy: -203.358649 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -57.638 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: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -713.188666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.188666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.969896 (E_RNA) where: Base-Base interactions energy: -488.392 where: short stacking energy: -233.290 Base-Backbone interact. energy: 0.051 local terms energy: -225.628901 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -63.816 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: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -680.682415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.682415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.926547 (E_RNA) where: Base-Base interactions energy: -480.746 where: short stacking energy: -197.940 Base-Backbone interact. energy: -0.089 local terms energy: -200.091963 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -684.523021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.523021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.403513 (E_RNA) where: Base-Base interactions energy: -472.067 where: short stacking energy: -219.726 Base-Backbone interact. energy: -0.318 local terms energy: -213.018132 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -62.547 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: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -648.603039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.603039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.028483 (E_RNA) where: Base-Base interactions energy: -449.359 where: short stacking energy: -199.558 Base-Backbone interact. energy: 3.410 local terms energy: -203.079972 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -638.056080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.056080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.289452 (E_RNA) where: Base-Base interactions energy: -445.293 where: short stacking energy: -213.751 Base-Backbone interact. energy: 0.922 local terms energy: -193.918516 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -54.398 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -616.408725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.408725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.005764 (E_RNA) where: Base-Base interactions energy: -434.785 where: short stacking energy: -194.806 Base-Backbone interact. energy: -0.545 local terms energy: -181.675817 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -56.461 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: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -589.892248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.892248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.595654 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -190.782 Base-Backbone interact. energy: -0.018 local terms energy: -164.607907 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -539.751725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.751725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.103380 (E_RNA) where: Base-Base interactions energy: -363.635 where: short stacking energy: -154.992 Base-Backbone interact. energy: 0.287 local terms energy: -179.756068 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -750.769620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.769620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.064060 (E_RNA) where: Base-Base interactions energy: -519.648 where: short stacking energy: -232.666 Base-Backbone interact. energy: -1.262 local terms energy: -230.153495 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -67.638 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: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -689.358287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.358287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.170250 (E_RNA) where: Base-Base interactions energy: -472.186 where: short stacking energy: -223.771 Base-Backbone interact. energy: -0.055 local terms energy: -219.930198 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -715.475537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.475537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.899435 (E_RNA) where: Base-Base interactions energy: -491.140 where: short stacking energy: -229.416 Base-Backbone interact. energy: -0.004 local terms energy: -224.754601 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -67.275 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -669.258042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.258042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.865258 (E_RNA) where: Base-Base interactions energy: -468.907 where: short stacking energy: -214.962 Base-Backbone interact. energy: -0.891 local terms energy: -200.067219 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -63.165 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: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -657.706297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.706297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.283254 (E_RNA) where: Base-Base interactions energy: -443.213 where: short stacking energy: -204.458 Base-Backbone interact. energy: -0.319 local terms energy: -214.751160 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -56.273 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -643.989380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.989380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.074954 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -196.995 Base-Backbone interact. energy: -0.223 local terms energy: -207.251191 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -55.606 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -637.281717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.281717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.590980 (E_RNA) where: Base-Base interactions energy: -436.962 where: short stacking energy: -180.950 Base-Backbone interact. energy: -0.796 local terms energy: -199.832418 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -53.366 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: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -617.447513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.447513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.944125 (E_RNA) where: Base-Base interactions energy: -419.166 where: short stacking energy: -195.227 Base-Backbone interact. energy: -0.244 local terms energy: -198.534941 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -57.616 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -593.172653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.172653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.357765 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -192.766 Base-Backbone interact. energy: -0.804 local terms energy: -165.604592 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -53.240 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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -571.117590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.117590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.078593 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -174.678 Base-Backbone interact. energy: 4.282 local terms energy: -165.361405 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -740.024336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.024336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.471723 (E_RNA) where: Base-Base interactions energy: -518.076 where: short stacking energy: -233.291 Base-Backbone interact. energy: -2.447 local terms energy: -219.948959 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -704.209545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.209545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.814258 (E_RNA) where: Base-Base interactions energy: -476.410 where: short stacking energy: -223.877 Base-Backbone interact. energy: -1.283 local terms energy: -227.121087 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -59.978 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: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -712.203592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.203592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.474041 (E_RNA) where: Base-Base interactions energy: -487.131 where: short stacking energy: -227.372 Base-Backbone interact. energy: -0.173 local terms energy: -225.170191 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -71.431 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: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -681.224614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.224614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.944008 (E_RNA) where: Base-Base interactions energy: -465.976 where: short stacking energy: -212.104 Base-Backbone interact. energy: 0.175 local terms energy: -216.142226 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -59.605 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: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -672.504519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.504519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.111857 (E_RNA) where: Base-Base interactions energy: -463.803 where: short stacking energy: -219.394 Base-Backbone interact. energy: 1.745 local terms energy: -211.054434 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -60.688 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: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -666.830361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.830361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.265155 (E_RNA) where: Base-Base interactions energy: -458.794 where: short stacking energy: -220.528 Base-Backbone interact. energy: -0.418 local terms energy: -208.052985 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -60.540 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -636.659666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.659666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.997916 (E_RNA) where: Base-Base interactions energy: -440.883 where: short stacking energy: -191.866 Base-Backbone interact. energy: -0.301 local terms energy: -195.814211 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -56.980 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: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -598.205919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.205919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.305745 (E_RNA) where: Base-Base interactions energy: -416.292 where: short stacking energy: -197.324 Base-Backbone interact. energy: -0.321 local terms energy: -182.693085 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -591.749711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.749711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.128565 (E_RNA) where: Base-Base interactions energy: -405.431 where: short stacking energy: -180.762 Base-Backbone interact. energy: -0.290 local terms energy: -186.407059 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.697 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: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -557.769639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.996485 (E_RNA) where: Base-Base interactions energy: -397.899 where: short stacking energy: -173.794 Base-Backbone interact. energy: -0.170 local terms energy: -159.927788 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -736.806910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.806910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.896883 (E_RNA) where: Base-Base interactions energy: -513.755 where: short stacking energy: -225.113 Base-Backbone interact. energy: -2.211 local terms energy: -220.931382 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -64.342 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: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -713.020901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.020901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.624999 (E_RNA) where: Base-Base interactions energy: -491.124 where: short stacking energy: -241.637 Base-Backbone interact. energy: -0.035 local terms energy: -222.465860 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -69.065 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: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -705.945061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.945061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.297460 (E_RNA) where: Base-Base interactions energy: -483.991 where: short stacking energy: -221.595 Base-Backbone interact. energy: -0.050 local terms energy: -222.256432 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -65.034 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -690.606559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.606559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.176650 (E_RNA) where: Base-Base interactions energy: -474.682 where: short stacking energy: -228.442 Base-Backbone interact. energy: -0.058 local terms energy: -216.436222 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -63.842 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: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -666.478810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.478810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.989669 (E_RNA) where: Base-Base interactions energy: -464.521 where: short stacking energy: -201.027 Base-Backbone interact. energy: -0.160 local terms energy: -202.308709 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -57.458 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -647.499544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.499544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.787073 (E_RNA) where: Base-Base interactions energy: -440.165 where: short stacking energy: -187.576 Base-Backbone interact. energy: -1.357 local terms energy: -206.265277 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -56.917 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -633.075582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.075582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.471652 (E_RNA) where: Base-Base interactions energy: -444.696 where: short stacking energy: -195.392 Base-Backbone interact. energy: -1.621 local terms energy: -187.153961 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -621.000767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.000767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.984792 (E_RNA) where: Base-Base interactions energy: -415.393 where: short stacking energy: -190.726 Base-Backbone interact. energy: -0.670 local terms energy: -205.921550 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -610.466542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.466542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.855012 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -181.256 Base-Backbone interact. energy: 1.169 local terms energy: -190.226107 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -40.974 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: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -556.466465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.466465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.726841 (E_RNA) where: Base-Base interactions energy: -384.524 where: short stacking energy: -160.469 Base-Backbone interact. energy: 0.251 local terms energy: -173.453821 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -44.050 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: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -739.659599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.659599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.133935 (E_RNA) where: Base-Base interactions energy: -509.888 where: short stacking energy: -218.020 Base-Backbone interact. energy: -0.751 local terms energy: -229.494785 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -65.305 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: 240 Temperature: 0.950000 Total energy: -696.861948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.861948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.443264 (E_RNA) where: Base-Base interactions energy: -482.769 where: short stacking energy: -211.911 Base-Backbone interact. energy: -0.551 local terms energy: -214.123085 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -59.477 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -688.449560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.449560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.746754 (E_RNA) where: Base-Base interactions energy: -473.508 where: short stacking energy: -214.386 Base-Backbone interact. energy: -0.585 local terms energy: -214.654433 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -680.233697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.233697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.413773 (E_RNA) where: Base-Base interactions energy: -455.451 where: short stacking energy: -200.442 Base-Backbone interact. energy: -1.064 local terms energy: -223.899079 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -62.689 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: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -648.422261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.422261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.716032 (E_RNA) where: Base-Base interactions energy: -442.787 where: short stacking energy: -195.444 Base-Backbone interact. energy: -0.437 local terms energy: -205.491783 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -57.037 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -646.639463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.639463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.553953 (E_RNA) where: Base-Base interactions energy: -457.456 where: short stacking energy: -209.548 Base-Backbone interact. energy: -0.622 local terms energy: -191.475342 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -59.956 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -615.909191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.909191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.670640 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -199.344 Base-Backbone interact. energy: -0.965 local terms energy: -180.144039 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -50.637 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: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -602.538323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.538323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.457941 (E_RNA) where: Base-Base interactions energy: -418.501 where: short stacking energy: -189.342 Base-Backbone interact. energy: 0.136 local terms energy: -185.092770 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -560.191684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.191684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.956053 (E_RNA) where: Base-Base interactions energy: -388.527 where: short stacking energy: -158.990 Base-Backbone interact. energy: 1.134 local terms energy: -173.562997 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -553.042211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.042211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.533664 (E_RNA) where: Base-Base interactions energy: -389.113 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.967 local terms energy: -166.453499 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 3.491 (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: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -743.243069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.243069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.681018 (E_RNA) where: Base-Base interactions energy: -527.033 where: short stacking energy: -233.485 Base-Backbone interact. energy: -1.176 local terms energy: -215.472322 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -67.132 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -697.038473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.038473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.283478 (E_RNA) where: Base-Base interactions energy: -492.907 where: short stacking energy: -224.631 Base-Backbone interact. energy: 5.871 local terms energy: -210.247215 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -55.599 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -694.447026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.447026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.098701 (E_RNA) where: Base-Base interactions energy: -479.771 where: short stacking energy: -231.364 Base-Backbone interact. energy: 0.145 local terms energy: -215.473130 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -62.368 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: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -670.947047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.947047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.063086 (E_RNA) where: Base-Base interactions energy: -460.247 where: short stacking energy: -201.925 Base-Backbone interact. energy: 0.361 local terms energy: -211.176950 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -54.015 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -660.171924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.171924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.387788 (E_RNA) where: Base-Base interactions energy: -459.664 where: short stacking energy: -204.372 Base-Backbone interact. energy: 0.640 local terms energy: -201.363575 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -644.388290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.388290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.842265 (E_RNA) where: Base-Base interactions energy: -439.265 where: short stacking energy: -199.068 Base-Backbone interact. energy: -0.648 local terms energy: -204.928708 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -54.312 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: 241 Temperature: 1.200000 Total energy: -630.938854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.938854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.724310 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -185.884 Base-Backbone interact. energy: -0.034 local terms energy: -202.182343 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -49.975 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: 241 Temperature: 1.250000 Total energy: -579.524788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.524788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.305667 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -181.963 Base-Backbone interact. energy: 0.482 local terms energy: -180.418711 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -595.873074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.873074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.625425 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -190.447 Base-Backbone interact. energy: -0.238 local terms energy: -171.467689 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.388 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: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -584.144846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592333 (E_RNA) where: Base-Base interactions energy: -406.452 where: short stacking energy: -168.415 Base-Backbone interact. energy: 0.700 local terms energy: -181.839979 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -747.811289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.811289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.257733 (E_RNA) where: Base-Base interactions energy: -520.119 where: short stacking energy: -230.855 Base-Backbone interact. energy: -0.878 local terms energy: -227.260683 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -63.921 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: 242 Temperature: 0.950000 Total energy: -694.470252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.470252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.538151 (E_RNA) where: Base-Base interactions energy: -474.808 where: short stacking energy: -212.533 Base-Backbone interact. energy: -0.067 local terms energy: -219.663960 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -59.383 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -711.495130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.495130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.667511 (E_RNA) where: Base-Base interactions energy: -491.618 where: short stacking energy: -222.010 Base-Backbone interact. energy: -0.466 local terms energy: -219.584270 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -63.986 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: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -687.949452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.949452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.444312 (E_RNA) where: Base-Base interactions energy: -469.069 where: short stacking energy: -217.522 Base-Backbone interact. energy: -0.240 local terms energy: -219.135288 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -669.277615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.277615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.799673 (E_RNA) where: Base-Base interactions energy: -450.052 where: short stacking energy: -209.935 Base-Backbone interact. energy: -0.115 local terms energy: -219.632653 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -58.189 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -655.488271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.488271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.857869 (E_RNA) where: Base-Base interactions energy: -455.659 where: short stacking energy: -213.795 Base-Backbone interact. energy: -1.276 local terms energy: -198.923072 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -59.507 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -609.144853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.144853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.471315 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -188.394 Base-Backbone interact. energy: -0.612 local terms energy: -170.375799 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -45.908 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -600.247207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.247207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.183398 (E_RNA) where: Base-Base interactions energy: -399.882 where: short stacking energy: -181.990 Base-Backbone interact. energy: -1.466 local terms energy: -199.835497 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -57.814 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -568.492898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.492898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.580489 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.668 local terms energy: -160.533962 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -536.435969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.435969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.038587 (E_RNA) where: Base-Base interactions energy: -387.606 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.458 local terms energy: -150.974721 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -749.558342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.558342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.650750 (E_RNA) where: Base-Base interactions energy: -519.177 where: short stacking energy: -226.519 Base-Backbone interact. energy: -0.889 local terms energy: -229.584619 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -65.895 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: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -710.922606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.922606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.363140 (E_RNA) where: Base-Base interactions energy: -478.600 where: short stacking energy: -224.658 Base-Backbone interact. energy: -0.092 local terms energy: -232.670952 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -692.031077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.031077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.454663 (E_RNA) where: Base-Base interactions energy: -475.878 where: short stacking energy: -199.412 Base-Backbone interact. energy: -0.126 local terms energy: -216.450819 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -57.372 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -667.408500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.408500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.252606 (E_RNA) where: Base-Base interactions energy: -460.891 where: short stacking energy: -218.358 Base-Backbone interact. energy: -0.373 local terms energy: -206.988942 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -658.686192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.686192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.342801 (E_RNA) where: Base-Base interactions energy: -448.429 where: short stacking energy: -194.158 Base-Backbone interact. energy: -1.405 local terms energy: -209.508796 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -58.391 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -660.746428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.746428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.985562 (E_RNA) where: Base-Base interactions energy: -459.272 where: short stacking energy: -212.141 Base-Backbone interact. energy: -0.335 local terms energy: -201.378363 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -60.883 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -616.673971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.673971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.428197 (E_RNA) where: Base-Base interactions energy: -423.060 where: short stacking energy: -186.020 Base-Backbone interact. energy: 0.231 local terms energy: -195.598655 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -54.421 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -564.312916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.312916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.821376 (E_RNA) where: Base-Base interactions energy: -381.922 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.091 local terms energy: -182.808630 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -45.143 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -608.098980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.098980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.394134 (E_RNA) where: Base-Base interactions energy: -427.394 where: short stacking energy: -192.938 Base-Backbone interact. energy: 0.077 local terms energy: -182.077340 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -528.976236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.976236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.040626 (E_RNA) where: Base-Base interactions energy: -357.870 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.861 local terms energy: -172.309347 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -740.377731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.377731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.475585 (E_RNA) where: Base-Base interactions energy: -501.461 where: short stacking energy: -244.218 Base-Backbone interact. energy: -0.622 local terms energy: -238.393250 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -67.671 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -724.557385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.557385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.897862 (E_RNA) where: Base-Base interactions energy: -499.013 where: short stacking energy: -212.034 Base-Backbone interact. energy: -0.243 local terms energy: -225.640987 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -65.528 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -694.551518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.551518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.006086 (E_RNA) where: Base-Base interactions energy: -475.251 where: short stacking energy: -215.523 Base-Backbone interact. energy: -0.509 local terms energy: -219.246474 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -59.682 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: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -680.032049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.032049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.340625 (E_RNA) where: Base-Base interactions energy: -466.866 where: short stacking energy: -211.104 Base-Backbone interact. energy: -0.460 local terms energy: -213.014821 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -54.215 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -671.018479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.018479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.557594 (E_RNA) where: Base-Base interactions energy: -456.670 where: short stacking energy: -194.656 Base-Backbone interact. energy: -0.881 local terms energy: -214.006933 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -63.204 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -628.003893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.003893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.650315 (E_RNA) where: Base-Base interactions energy: -429.527 where: short stacking energy: -191.830 Base-Backbone interact. energy: -0.953 local terms energy: -198.170448 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -633.333972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.333972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.524125 (E_RNA) where: Base-Base interactions energy: -435.867 where: short stacking energy: -193.374 Base-Backbone interact. energy: 0.005 local terms energy: -198.662137 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -56.507 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: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -594.991242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.991242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.915544 (E_RNA) where: Base-Base interactions energy: -425.027 where: short stacking energy: -182.719 Base-Backbone interact. energy: -1.090 local terms energy: -169.798215 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -612.299393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.299393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.422245 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -185.733 Base-Backbone interact. energy: -1.123 local terms energy: -186.554082 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -598.102724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.102724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.504461 (E_RNA) where: Base-Base interactions energy: -395.592 where: short stacking energy: -182.893 Base-Backbone interact. energy: 0.179 local terms energy: -204.091701 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -55.545 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: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -734.725242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.725242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.974458 (E_RNA) where: Base-Base interactions energy: -501.237 where: short stacking energy: -233.109 Base-Backbone interact. energy: -2.524 local terms energy: -231.213583 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -66.099 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -731.584350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.584350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.002959 (E_RNA) where: Base-Base interactions energy: -516.939 where: short stacking energy: -232.135 Base-Backbone interact. energy: -0.079 local terms energy: -214.985328 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -64.238 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: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -700.066771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.066771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.243464 (E_RNA) where: Base-Base interactions energy: -488.008 where: short stacking energy: -207.161 Base-Backbone interact. energy: -0.864 local terms energy: -211.371103 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -60.871 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -670.092721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.092721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.293760 (E_RNA) where: Base-Base interactions energy: -474.976 where: short stacking energy: -214.910 Base-Backbone interact. energy: 0.953 local terms energy: -196.270306 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -655.561832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.561832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.209067 (E_RNA) where: Base-Base interactions energy: -458.082 where: short stacking energy: -200.626 Base-Backbone interact. energy: 0.155 local terms energy: -198.282856 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -51.836 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: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -665.802740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.802740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.109674 (E_RNA) where: Base-Base interactions energy: -455.240 where: short stacking energy: -203.572 Base-Backbone interact. energy: -0.037 local terms energy: -210.832462 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -60.542 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: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -626.430406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.430406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.315206 (E_RNA) where: Base-Base interactions energy: -441.086 where: short stacking energy: -207.676 Base-Backbone interact. energy: -0.165 local terms energy: -186.064596 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -54.140 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -626.788447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.788447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.664805 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -205.510 Base-Backbone interact. energy: -0.331 local terms energy: -197.531496 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -54.635 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -584.350258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.350258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.874204 (E_RNA) where: Base-Base interactions energy: -411.477 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.200 local terms energy: -173.197636 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -51.785 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: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -602.057248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.057248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.670707 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -197.765 Base-Backbone interact. energy: -0.694 local terms energy: -167.652327 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -746.917662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.917662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.285063 (E_RNA) where: Base-Base interactions energy: -511.131 where: short stacking energy: -227.440 Base-Backbone interact. energy: -0.387 local terms energy: -235.767667 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -61.672 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -728.517572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.517572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.824655 (E_RNA) where: Base-Base interactions energy: -500.484 where: short stacking energy: -240.193 Base-Backbone interact. energy: -0.283 local terms energy: -228.058040 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -66.574 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -705.303751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.303751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.508630 (E_RNA) where: Base-Base interactions energy: -487.798 where: short stacking energy: -223.327 Base-Backbone interact. energy: 1.974 local terms energy: -219.684043 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -688.816655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.816655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.671830 (E_RNA) where: Base-Base interactions energy: -488.925 where: short stacking energy: -217.479 Base-Backbone interact. energy: 2.983 local terms energy: -203.729834 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -59.611 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: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -659.597544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.597544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.257169 (E_RNA) where: Base-Base interactions energy: -447.620 where: short stacking energy: -218.731 Base-Backbone interact. energy: -1.375 local terms energy: -211.261792 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -60.006 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: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -640.955065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.955065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.183405 (E_RNA) where: Base-Base interactions energy: -444.863 where: short stacking energy: -203.979 Base-Backbone interact. energy: -0.279 local terms energy: -196.041347 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -619.293234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.293234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.156540 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -195.902 Base-Backbone interact. energy: -0.099 local terms energy: -203.928578 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -59.613 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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -611.078708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.078708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.527766 (E_RNA) where: Base-Base interactions energy: -437.079 where: short stacking energy: -186.832 Base-Backbone interact. energy: -0.228 local terms energy: -174.219953 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -623.124570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.124570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.512740 (E_RNA) where: Base-Base interactions energy: -439.238 where: short stacking energy: -179.158 Base-Backbone interact. energy: -1.252 local terms energy: -183.023235 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -50.008 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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -585.846694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.846694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.872873 (E_RNA) where: Base-Base interactions energy: -396.266 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.563 local terms energy: -190.044066 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -738.306489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.306489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.481501 (E_RNA) where: Base-Base interactions energy: -507.893 where: short stacking energy: -228.445 Base-Backbone interact. energy: -0.555 local terms energy: -230.033834 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -63.945 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: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -725.887027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.887027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.895123 (E_RNA) where: Base-Base interactions energy: -485.810 where: short stacking energy: -231.938 Base-Backbone interact. energy: -0.142 local terms energy: -240.943053 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -67.629 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: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -690.040768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.040768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.200213 (E_RNA) where: Base-Base interactions energy: -464.912 where: short stacking energy: -211.355 Base-Backbone interact. energy: -0.874 local terms energy: -224.414320 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -60.606 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -690.993702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.993702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.199425 (E_RNA) where: Base-Base interactions energy: -493.132 where: short stacking energy: -216.433 Base-Backbone interact. energy: -0.388 local terms energy: -197.679244 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -59.444 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -660.170078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.170078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.301390 (E_RNA) where: Base-Base interactions energy: -446.214 where: short stacking energy: -207.235 Base-Backbone interact. energy: -0.199 local terms energy: -213.888551 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -59.465 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -651.842542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.842542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.468566 (E_RNA) where: Base-Base interactions energy: -449.755 where: short stacking energy: -203.708 Base-Backbone interact. energy: 0.342 local terms energy: -203.055905 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -54.737 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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -644.643736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.643736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.131041 (E_RNA) where: Base-Base interactions energy: -451.978 where: short stacking energy: -193.502 Base-Backbone interact. energy: -0.293 local terms energy: -192.860704 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -621.712830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.712830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.632489 (E_RNA) where: Base-Base interactions energy: -432.607 where: short stacking energy: -190.420 Base-Backbone interact. energy: -0.293 local terms energy: -189.732142 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -53.758 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -618.279247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.279247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.687164 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -199.794 Base-Backbone interact. energy: -0.107 local terms energy: -183.116690 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -53.429 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -571.426376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.426376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.408163 (E_RNA) where: Base-Base interactions energy: -397.152 where: short stacking energy: -169.522 Base-Backbone interact. energy: 2.212 local terms energy: -177.468059 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -45.412 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: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -721.797319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.797319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.028515 (E_RNA) where: Base-Base interactions energy: -500.860 where: short stacking energy: -225.789 Base-Backbone interact. energy: -0.168 local terms energy: -221.000471 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -64.421 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -734.180497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.180497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.421752 (E_RNA) where: Base-Base interactions energy: -518.954 where: short stacking energy: -231.081 Base-Backbone interact. energy: 0.888 local terms energy: -216.355634 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -66.922 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: 248 Temperature: 1.000000 Total energy: -694.122587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.122587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.783216 (E_RNA) where: Base-Base interactions energy: -487.824 where: short stacking energy: -217.603 Base-Backbone interact. energy: -0.227 local terms energy: -206.732252 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -55.730 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -688.222795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.222795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.479283 (E_RNA) where: Base-Base interactions energy: -465.354 where: short stacking energy: -219.826 Base-Backbone interact. energy: -0.071 local terms energy: -223.055075 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -58.174 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: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -671.694482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.694482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.735972 (E_RNA) where: Base-Base interactions energy: -454.646 where: short stacking energy: -218.839 Base-Backbone interact. energy: -0.479 local terms energy: -218.610866 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -628.568321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.568321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.255788 (E_RNA) where: Base-Base interactions energy: -438.671 where: short stacking energy: -202.956 Base-Backbone interact. energy: -0.044 local terms energy: -190.541032 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -58.405 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: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -662.817819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.817819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.455688 (E_RNA) where: Base-Base interactions energy: -459.654 where: short stacking energy: -197.220 Base-Backbone interact. energy: 0.246 local terms energy: -204.047706 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -56.737 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: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -637.318952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.318952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.765991 (E_RNA) where: Base-Base interactions energy: -449.882 where: short stacking energy: -210.727 Base-Backbone interact. energy: -0.063 local terms energy: -187.821040 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -64.526 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -600.334864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.334864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.438060 (E_RNA) where: Base-Base interactions energy: -419.318 where: short stacking energy: -182.401 Base-Backbone interact. energy: -0.486 local terms energy: -180.634444 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -569.017778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.782794 (E_RNA) where: Base-Base interactions energy: -398.801 where: short stacking energy: -174.400 Base-Backbone interact. energy: -0.535 local terms energy: -170.446470 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -43.775 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: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -724.925008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.925008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.112770 (E_RNA) where: Base-Base interactions energy: -493.850 where: short stacking energy: -224.442 Base-Backbone interact. energy: 1.695 local terms energy: -232.957949 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -62.886 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -735.840207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.840207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.059772 (E_RNA) where: Base-Base interactions energy: -508.599 where: short stacking energy: -233.803 Base-Backbone interact. energy: -0.200 local terms energy: -227.260203 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -67.847 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -703.446820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.446820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.938731 (E_RNA) where: Base-Base interactions energy: -481.094 where: short stacking energy: -218.696 Base-Backbone interact. energy: 2.554 local terms energy: -225.398409 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -678.164223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.164223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.558163 (E_RNA) where: Base-Base interactions energy: -465.380 where: short stacking energy: -200.499 Base-Backbone interact. energy: 0.823 local terms energy: -214.000602 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -653.304964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.304964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.582005 (E_RNA) where: Base-Base interactions energy: -444.804 where: short stacking energy: -206.070 Base-Backbone interact. energy: -0.060 local terms energy: -208.718862 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -637.023745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.023745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.300556 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -200.458 Base-Backbone interact. energy: 0.310 local terms energy: -199.548450 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -52.887 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -623.674064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.674064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.089882 (E_RNA) where: Base-Base interactions energy: -433.321 where: short stacking energy: -198.007 Base-Backbone interact. energy: -0.103 local terms energy: -193.665835 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -624.854808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.854808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.739482 (E_RNA) where: Base-Base interactions energy: -441.819 where: short stacking energy: -196.227 Base-Backbone interact. energy: -0.713 local terms energy: -183.208041 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -623.324009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.324009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.411249 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -184.545 Base-Backbone interact. energy: -1.299 local terms energy: -192.612813 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -584.930770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.930770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.064136 (E_RNA) where: Base-Base interactions energy: -406.157 where: short stacking energy: -164.538 Base-Backbone interact. energy: 1.947 local terms energy: -182.854074 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -56.528 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -757.158861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.158861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.537872 (E_RNA) where: Base-Base interactions energy: -524.914 where: short stacking energy: -242.635 Base-Backbone interact. energy: -1.701 local terms energy: -230.923050 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -68.484 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -715.117669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.117669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.878245 (E_RNA) where: Base-Base interactions energy: -487.735 where: short stacking energy: -237.940 Base-Backbone interact. energy: -0.005 local terms energy: -228.138897 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -63.251 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: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -695.666637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.666637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.823573 (E_RNA) where: Base-Base interactions energy: -467.362 where: short stacking energy: -212.471 Base-Backbone interact. energy: -0.982 local terms energy: -227.479547 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -61.969 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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -688.052186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.052186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.135504 (E_RNA) where: Base-Base interactions energy: -481.745 where: short stacking energy: -208.553 Base-Backbone interact. energy: -0.840 local terms energy: -205.550631 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -653.983557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.983557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.389814 (E_RNA) where: Base-Base interactions energy: -454.482 where: short stacking energy: -206.225 Base-Backbone interact. energy: -0.220 local terms energy: -199.688093 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -57.548 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -650.401142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.401142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.549192 (E_RNA) where: Base-Base interactions energy: -446.149 where: short stacking energy: -204.598 Base-Backbone interact. energy: -0.322 local terms energy: -205.078317 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -54.662 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -627.103805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.103805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.645926 (E_RNA) where: Base-Base interactions energy: -430.401 where: short stacking energy: -186.814 Base-Backbone interact. energy: -0.124 local terms energy: -197.120240 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -61.679 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -639.321745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.321745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.967294 (E_RNA) where: Base-Base interactions energy: -431.002 where: short stacking energy: -183.826 Base-Backbone interact. energy: -0.494 local terms energy: -208.471623 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -58.450 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: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -597.255291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.255291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.738255 (E_RNA) where: Base-Base interactions energy: -418.903 where: short stacking energy: -173.774 Base-Backbone interact. energy: -1.636 local terms energy: -177.198963 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -569.997440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.971363 (E_RNA) where: Base-Base interactions energy: -393.290 where: short stacking energy: -179.130 Base-Backbone interact. energy: -0.908 local terms energy: -176.773098 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -54.078 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: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -742.464971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.464971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.653824 (E_RNA) where: Base-Base interactions energy: -522.132 where: short stacking energy: -232.003 Base-Backbone interact. energy: -0.556 local terms energy: -219.965896 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -65.589 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -713.665471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.665471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.008706 (E_RNA) where: Base-Base interactions energy: -477.662 where: short stacking energy: -228.274 Base-Backbone interact. energy: -2.347 local terms energy: -234.000411 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -65.815 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -708.559205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.559205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.052603 (E_RNA) where: Base-Base interactions energy: -489.724 where: short stacking energy: -235.541 Base-Backbone interact. energy: -0.441 local terms energy: -218.887492 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -66.058 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -686.902053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.902053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.555852 (E_RNA) where: Base-Base interactions energy: -479.922 where: short stacking energy: -216.158 Base-Backbone interact. energy: -0.235 local terms energy: -207.398880 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -54.372 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -677.224061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.224061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.760534 (E_RNA) where: Base-Base interactions energy: -467.805 where: short stacking energy: -220.176 Base-Backbone interact. energy: -0.361 local terms energy: -209.594414 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -59.419 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -638.550346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.550346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.927617 (E_RNA) where: Base-Base interactions energy: -446.634 where: short stacking energy: -196.736 Base-Backbone interact. energy: -0.128 local terms energy: -192.165385 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -55.875 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: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -636.521916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.521916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.765743 (E_RNA) where: Base-Base interactions energy: -447.139 where: short stacking energy: -193.593 Base-Backbone interact. energy: -0.669 local terms energy: -188.957701 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -601.959684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.959684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.751132 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -198.244 Base-Backbone interact. energy: -0.732 local terms energy: -173.305697 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -53.346 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -574.613620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.613620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.233837 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.118 local terms energy: -178.500218 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -51.731 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: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -581.007833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.007833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.604025 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -198.107 Base-Backbone interact. energy: 0.296 local terms energy: -182.404394 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: 2.596 (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: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -735.789990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.789990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.938774 (E_RNA) where: Base-Base interactions energy: -518.297 where: short stacking energy: -231.494 Base-Backbone interact. energy: -0.035 local terms energy: -217.607134 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -65.196 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: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -702.738676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.738676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.414104 (E_RNA) where: Base-Base interactions energy: -472.885 where: short stacking energy: -234.618 Base-Backbone interact. energy: -0.225 local terms energy: -230.304301 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -65.089 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -695.127154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.127154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.699719 (E_RNA) where: Base-Base interactions energy: -471.491 where: short stacking energy: -223.042 Base-Backbone interact. energy: 0.381 local terms energy: -224.590189 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -62.568 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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -681.182425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.182425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.445716 (E_RNA) where: Base-Base interactions energy: -462.665 where: short stacking energy: -197.431 Base-Backbone interact. energy: -0.190 local terms energy: -218.590932 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -56.776 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -659.229665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.229665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.614091 (E_RNA) where: Base-Base interactions energy: -454.740 where: short stacking energy: -208.130 Base-Backbone interact. energy: -0.884 local terms energy: -203.989662 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -55.648 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: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -648.039448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.039448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.508433 (E_RNA) where: Base-Base interactions energy: -449.339 where: short stacking energy: -203.700 Base-Backbone interact. energy: -0.654 local terms energy: -198.516015 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -54.872 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: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -629.986689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.986689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.211482 (E_RNA) where: Base-Base interactions energy: -433.077 where: short stacking energy: -184.668 Base-Backbone interact. energy: -0.641 local terms energy: -196.493422 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -52.440 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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -600.661553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.661553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.688503 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -184.391 Base-Backbone interact. energy: -0.951 local terms energy: -197.258995 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -600.834893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.834893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.353573 (E_RNA) where: Base-Base interactions energy: -426.209 where: short stacking energy: -191.059 Base-Backbone interact. energy: -0.011 local terms energy: -175.134149 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -54.278 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -563.600252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.600252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.275281 (E_RNA) where: Base-Base interactions energy: -392.865 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.949 local terms energy: -170.460938 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -48.963 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: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -751.903758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.903758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.983710 (E_RNA) where: Base-Base interactions energy: -526.664 where: short stacking energy: -234.700 Base-Backbone interact. energy: -0.996 local terms energy: -224.323277 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -64.103 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: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -712.848986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.848986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.194952 (E_RNA) where: Base-Base interactions energy: -492.116 where: short stacking energy: -222.518 Base-Backbone interact. energy: -0.884 local terms energy: -220.194737 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -61.658 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: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -686.950333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.950333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.322526 (E_RNA) where: Base-Base interactions energy: -473.026 where: short stacking energy: -216.585 Base-Backbone interact. energy: -0.369 local terms energy: -213.928251 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -677.417931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.417931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.556562 (E_RNA) where: Base-Base interactions energy: -474.617 where: short stacking energy: -213.534 Base-Backbone interact. energy: -0.227 local terms energy: -203.712807 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -59.600 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -653.961133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.961133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.708531 (E_RNA) where: Base-Base interactions energy: -448.580 where: short stacking energy: -208.042 Base-Backbone interact. energy: -0.056 local terms energy: -206.071868 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -640.803653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.803653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.137478 (E_RNA) where: Base-Base interactions energy: -442.297 where: short stacking energy: -201.868 Base-Backbone interact. energy: -0.070 local terms energy: -198.770485 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -60.489 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: 253 Temperature: 1.200000 Total energy: -648.806143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.806143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.071371 (E_RNA) where: Base-Base interactions energy: -454.775 where: short stacking energy: -205.360 Base-Backbone interact. energy: 3.289 local terms energy: -197.585914 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -62.505 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -598.689667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.689667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.959408 (E_RNA) where: Base-Base interactions energy: -420.128 where: short stacking energy: -183.170 Base-Backbone interact. energy: 0.371 local terms energy: -180.202801 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -50.082 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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -554.290289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.986725 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -175.480 Base-Backbone interact. energy: -0.729 local terms energy: -172.180191 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 5.696 (S_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: 253 Temperature: 1.350000 Total energy: -601.334790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.334790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190335 (E_RNA) where: Base-Base interactions energy: -421.087 where: short stacking energy: -187.168 Base-Backbone interact. energy: 1.272 local terms energy: -182.375254 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -54.059 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: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -736.549926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.549926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.339909 (E_RNA) where: Base-Base interactions energy: -503.484 where: short stacking energy: -215.946 Base-Backbone interact. energy: 0.154 local terms energy: -234.010055 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -64.930 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: 254 Temperature: 0.950000 Total energy: -728.339319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.339319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.983632 (E_RNA) where: Base-Base interactions energy: -504.779 where: short stacking energy: -228.490 Base-Backbone interact. energy: -0.811 local terms energy: -225.392781 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -699.236664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.236664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.614229 (E_RNA) where: Base-Base interactions energy: -478.427 where: short stacking energy: -224.656 Base-Backbone interact. energy: -0.386 local terms energy: -220.801755 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -63.643 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: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -678.932968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.932968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.155060 (E_RNA) where: Base-Base interactions energy: -470.053 where: short stacking energy: -213.187 Base-Backbone interact. energy: 0.367 local terms energy: -209.468533 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -56.993 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: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -657.747095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.747095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.973592 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -192.460 Base-Backbone interact. energy: -0.860 local terms energy: -219.976889 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -638.630894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.630894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.372625 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -197.690 Base-Backbone interact. energy: -0.104 local terms energy: -206.489525 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -58.296 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: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -636.010837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.010837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.750369 (E_RNA) where: Base-Base interactions energy: -444.579 where: short stacking energy: -196.476 Base-Backbone interact. energy: 0.020 local terms energy: -192.191681 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -61.456 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: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -631.242118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.242118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.775879 (E_RNA) where: Base-Base interactions energy: -439.189 where: short stacking energy: -186.136 Base-Backbone interact. energy: 0.628 local terms energy: -193.214214 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -56.621 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -626.028236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.028236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.500158 (E_RNA) where: Base-Base interactions energy: -426.605 where: short stacking energy: -187.347 Base-Backbone interact. energy: -0.711 local terms energy: -199.184642 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -587.601883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.601883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.182745 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -172.878 Base-Backbone interact. energy: -0.041 local terms energy: -185.643733 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -49.962 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: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -734.625122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.625122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.849948 (E_RNA) where: Base-Base interactions energy: -511.615 where: short stacking energy: -213.330 Base-Backbone interact. energy: -1.320 local terms energy: -221.914428 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -64.621 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -701.387100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.387100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.471519 (E_RNA) where: Base-Base interactions energy: -484.837 where: short stacking energy: -230.994 Base-Backbone interact. energy: -0.479 local terms energy: -218.155445 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -63.748 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -694.141674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.141674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.950669 (E_RNA) where: Base-Base interactions energy: -482.883 where: short stacking energy: -202.170 Base-Backbone interact. energy: -0.977 local terms energy: -214.090786 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -662.640632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.640632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.130066 (E_RNA) where: Base-Base interactions energy: -459.421 where: short stacking energy: -208.766 Base-Backbone interact. energy: 0.594 local terms energy: -204.303244 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -56.206 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: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -665.888615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.888615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.991909 (E_RNA) where: Base-Base interactions energy: -460.052 where: short stacking energy: -215.154 Base-Backbone interact. energy: -2.031 local terms energy: -203.908549 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -60.338 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: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -646.201620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.201620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.310641 (E_RNA) where: Base-Base interactions energy: -435.826 where: short stacking energy: -190.652 Base-Backbone interact. energy: -1.125 local terms energy: -209.359939 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -56.472 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: 255 Temperature: 1.200000 Total energy: -623.537851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.537851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.370941 (E_RNA) where: Base-Base interactions energy: -424.525 where: short stacking energy: -180.435 Base-Backbone interact. energy: -0.868 local terms energy: -198.978495 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -56.477 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: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -620.617653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.617653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.781425 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -202.524 Base-Backbone interact. energy: -1.345 local terms energy: -203.478317 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -56.699 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: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -624.328987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.328987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.701291 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -175.858 Base-Backbone interact. energy: -0.858 local terms energy: -192.628046 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -53.999 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: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -586.194103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.194103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.241260 (E_RNA) where: Base-Base interactions energy: -401.523 where: short stacking energy: -178.659 Base-Backbone interact. energy: -0.381 local terms energy: -186.337538 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -55.351 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -730.212041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.212041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.609555 (E_RNA) where: Base-Base interactions energy: -512.723 where: short stacking energy: -221.584 Base-Backbone interact. energy: -0.334 local terms energy: -217.553211 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -61.697 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: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -700.185943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.185943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.457849 (E_RNA) where: Base-Base interactions energy: -482.183 where: short stacking energy: -219.593 Base-Backbone interact. energy: -0.106 local terms energy: -218.169090 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -694.434851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.434851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.896308 (E_RNA) where: Base-Base interactions energy: -473.299 where: short stacking energy: -227.718 Base-Backbone interact. energy: 0.944 local terms energy: -222.541584 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -63.472 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -685.129613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.129613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.960121 (E_RNA) where: Base-Base interactions energy: -469.641 where: short stacking energy: -218.584 Base-Backbone interact. energy: 1.142 local terms energy: -217.461314 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -59.234 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: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -662.158222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.158222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.123943 (E_RNA) where: Base-Base interactions energy: -457.595 where: short stacking energy: -209.433 Base-Backbone interact. energy: -0.364 local terms energy: -205.164606 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -62.695 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: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -630.840657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.840657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.173333 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -200.159 Base-Backbone interact. energy: 0.113 local terms energy: -193.876863 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -54.206 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -645.573168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.573168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.375869 (E_RNA) where: Base-Base interactions energy: -442.889 where: short stacking energy: -212.026 Base-Backbone interact. energy: -0.016 local terms energy: -203.471234 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -62.912 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: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -600.626867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.626867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.218477 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -188.177 Base-Backbone interact. energy: -1.499 local terms energy: -180.993358 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 2.592 (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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -606.277790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.277790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.395434 (E_RNA) where: Base-Base interactions energy: -432.537 where: short stacking energy: -198.772 Base-Backbone interact. energy: -0.605 local terms energy: -174.253333 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -44.210 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: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -599.610736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.610736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.399369 (E_RNA) where: Base-Base interactions energy: -404.112 where: short stacking energy: -176.976 Base-Backbone interact. energy: 0.412 local terms energy: -196.699491 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -48.722 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: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -732.319267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.319267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.506113 (E_RNA) where: Base-Base interactions energy: -509.035 where: short stacking energy: -224.415 Base-Backbone interact. energy: -0.252 local terms energy: -223.218460 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -714.074349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.074349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.470648 (E_RNA) where: Base-Base interactions energy: -489.242 where: short stacking energy: -231.847 Base-Backbone interact. energy: -0.728 local terms energy: -224.501034 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -717.438905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.438905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.756004 (E_RNA) where: Base-Base interactions energy: -489.478 where: short stacking energy: -230.190 Base-Backbone interact. energy: 1.072 local terms energy: -229.350037 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -67.913 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -677.017634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.017634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.579243 (E_RNA) where: Base-Base interactions energy: -463.529 where: short stacking energy: -223.038 Base-Backbone interact. energy: 0.857 local terms energy: -214.907406 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -64.362 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -672.679649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.679649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.459800 (E_RNA) where: Base-Base interactions energy: -459.765 where: short stacking energy: -208.877 Base-Backbone interact. energy: 0.129 local terms energy: -213.824136 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -63.139 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: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -636.298249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.298249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.107481 (E_RNA) where: Base-Base interactions energy: -456.514 where: short stacking energy: -195.146 Base-Backbone interact. energy: -0.525 local terms energy: -180.068339 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -52.533 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -620.918872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.918872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.331113 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -189.645 Base-Backbone interact. energy: -0.320 local terms energy: -192.241601 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -54.076 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -620.560667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.560667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.061863 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -188.293 Base-Backbone interact. energy: -0.077 local terms energy: -193.508004 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -554.347112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.347112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.280226 (E_RNA) where: Base-Base interactions energy: -375.971 where: short stacking energy: -177.797 Base-Backbone interact. energy: 1.186 local terms energy: -184.495290 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 4.933 (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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -575.687886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.687886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.564814 (E_RNA) where: Base-Base interactions energy: -399.952 where: short stacking energy: -178.187 Base-Backbone interact. energy: 0.578 local terms energy: -178.191581 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 1.877 (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: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -730.560089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.560089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.645051 (E_RNA) where: Base-Base interactions energy: -522.337 where: short stacking energy: -219.619 Base-Backbone interact. energy: -0.073 local terms energy: -208.235362 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -56.977 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -716.593917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.593917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.125655 (E_RNA) where: Base-Base interactions energy: -493.136 where: short stacking energy: -230.783 Base-Backbone interact. energy: 1.142 local terms energy: -225.131219 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -709.620558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.620558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.887453 (E_RNA) where: Base-Base interactions energy: -491.045 where: short stacking energy: -230.369 Base-Backbone interact. energy: -0.505 local terms energy: -218.338160 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -65.376 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -674.024045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.024045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.499933 (E_RNA) where: Base-Base interactions energy: -458.659 where: short stacking energy: -208.072 Base-Backbone interact. energy: -1.171 local terms energy: -214.669918 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -62.984 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -687.987144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.987144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.350714 (E_RNA) where: Base-Base interactions energy: -471.733 where: short stacking energy: -221.004 Base-Backbone interact. energy: -0.046 local terms energy: -216.571830 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -59.452 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -640.403710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.403710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.741592 (E_RNA) where: Base-Base interactions energy: -442.449 where: short stacking energy: -193.147 Base-Backbone interact. energy: -0.867 local terms energy: -197.426081 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -52.043 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: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -635.136680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.136680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.753817 (E_RNA) where: Base-Base interactions energy: -452.687 where: short stacking energy: -205.966 Base-Backbone interact. energy: 1.404 local terms energy: -184.470830 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -58.240 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -614.133848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.133848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.095531 (E_RNA) where: Base-Base interactions energy: -428.011 where: short stacking energy: -188.710 Base-Backbone interact. energy: -0.809 local terms energy: -186.275430 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -47.376 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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -594.554034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.554034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.004546 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -179.598 Base-Backbone interact. energy: -0.961 local terms energy: -193.944319 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -566.776633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.776633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.222102 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -175.748 Base-Backbone interact. energy: -0.770 local terms energy: -168.509234 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -744.770074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.770074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.937129 (E_RNA) where: Base-Base interactions energy: -511.292 where: short stacking energy: -216.402 Base-Backbone interact. energy: 0.046 local terms energy: -233.691152 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -61.313 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: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -713.889174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.889174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.992566 (E_RNA) where: Base-Base interactions energy: -482.453 where: short stacking energy: -228.562 Base-Backbone interact. energy: -1.594 local terms energy: -229.945049 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -67.278 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -714.189977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.189977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.505961 (E_RNA) where: Base-Base interactions energy: -493.480 where: short stacking energy: -218.437 Base-Backbone interact. energy: 0.432 local terms energy: -221.457671 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -59.422 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -681.388662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.388662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.574890 (E_RNA) where: Base-Base interactions energy: -476.774 where: short stacking energy: -210.266 Base-Backbone interact. energy: -0.764 local terms energy: -204.036953 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -62.434 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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -653.682544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.682544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.992082 (E_RNA) where: Base-Base interactions energy: -452.102 where: short stacking energy: -204.257 Base-Backbone interact. energy: -0.103 local terms energy: -201.786502 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -57.595 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: 259 Temperature: 1.150000 Total energy: -649.168844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.168844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.462844 (E_RNA) where: Base-Base interactions energy: -435.019 where: short stacking energy: -188.937 Base-Backbone interact. energy: -0.032 local terms energy: -214.411857 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -59.142 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: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -643.213617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.213617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.706636 (E_RNA) where: Base-Base interactions energy: -442.410 where: short stacking energy: -195.766 Base-Backbone interact. energy: -0.390 local terms energy: -200.906304 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -55.539 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: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -605.279538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.279538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.944055 (E_RNA) where: Base-Base interactions energy: -427.231 where: short stacking energy: -187.644 Base-Backbone interact. energy: 0.090 local terms energy: -178.803154 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -54.488 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: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -591.851759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.851759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.193442 (E_RNA) where: Base-Base interactions energy: -405.090 where: short stacking energy: -179.095 Base-Backbone interact. energy: 1.149 local terms energy: -189.252927 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -47.450 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: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -577.746805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.746805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.997343 (E_RNA) where: Base-Base interactions energy: -405.850 where: short stacking energy: -172.143 Base-Backbone interact. energy: 1.076 local terms energy: -173.223946 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -727.189298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.189298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.324782 (E_RNA) where: Base-Base interactions energy: -490.507 where: short stacking energy: -231.115 Base-Backbone interact. energy: 0.018 local terms energy: -236.835765 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -63.198 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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -728.916651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.916651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.384889 (E_RNA) where: Base-Base interactions energy: -502.526 where: short stacking energy: -217.252 Base-Backbone interact. energy: -0.340 local terms energy: -226.519180 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -60.559 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -710.763830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.763830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.049817 (E_RNA) where: Base-Base interactions energy: -497.351 where: short stacking energy: -223.071 Base-Backbone interact. energy: 0.820 local terms energy: -214.519043 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -62.691 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: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -698.262262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.262262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.620282 (E_RNA) where: Base-Base interactions energy: -476.850 where: short stacking energy: -220.135 Base-Backbone interact. energy: -0.013 local terms energy: -221.757314 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -665.465601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.465601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.143041 (E_RNA) where: Base-Base interactions energy: -450.625 where: short stacking energy: -200.411 Base-Backbone interact. energy: -0.072 local terms energy: -215.446581 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -61.620 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: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -642.835863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.835863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.812616 (E_RNA) where: Base-Base interactions energy: -431.823 where: short stacking energy: -191.302 Base-Backbone interact. energy: -0.125 local terms energy: -211.865370 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -56.365 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -621.541527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.541527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.709123 (E_RNA) where: Base-Base interactions energy: -434.512 where: short stacking energy: -186.158 Base-Backbone interact. energy: -0.456 local terms energy: -187.741047 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -54.365 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -625.374553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.374553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.734355 (E_RNA) where: Base-Base interactions energy: -439.020 where: short stacking energy: -198.937 Base-Backbone interact. energy: -0.870 local terms energy: -185.844268 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -593.625928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.625928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.171894 (E_RNA) where: Base-Base interactions energy: -403.395 where: short stacking energy: -179.435 Base-Backbone interact. energy: -0.534 local terms energy: -190.242742 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -570.996538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.996538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.625074 (E_RNA) where: Base-Base interactions energy: -392.021 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.598 local terms energy: -179.005201 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -44.770 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: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -720.394716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.394716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.539829 (E_RNA) where: Base-Base interactions energy: -483.602 where: short stacking energy: -233.276 Base-Backbone interact. energy: -0.055 local terms energy: -236.882761 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -68.148 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: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -718.505480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.505480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.728380 (E_RNA) where: Base-Base interactions energy: -489.835 where: short stacking energy: -215.626 Base-Backbone interact. energy: -0.103 local terms energy: -228.790401 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -63.801 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -706.017462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.017462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.886058 (E_RNA) where: Base-Base interactions energy: -490.244 where: short stacking energy: -212.704 Base-Backbone interact. energy: -0.158 local terms energy: -216.484479 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -60.003 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -676.418732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.418732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.052300 (E_RNA) where: Base-Base interactions energy: -472.052 where: short stacking energy: -226.284 Base-Backbone interact. energy: -0.088 local terms energy: -204.912391 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -645.847178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.847178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.023274 (E_RNA) where: Base-Base interactions energy: -440.645 where: short stacking energy: -197.256 Base-Backbone interact. energy: -1.441 local terms energy: -203.937647 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -53.844 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: 261 Temperature: 1.150000 Total energy: -645.976149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.976149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.645905 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -193.166 Base-Backbone interact. energy: -0.368 local terms energy: -209.332797 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -54.278 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -614.149094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.149094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.357702 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -190.636 Base-Backbone interact. energy: -0.176 local terms energy: -176.914444 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -613.169061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.169061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.891579 (E_RNA) where: Base-Base interactions energy: -422.676 where: short stacking energy: -188.536 Base-Backbone interact. energy: 1.490 local terms energy: -193.705793 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -598.793125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.793125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.770449 (E_RNA) where: Base-Base interactions energy: -420.371 where: short stacking energy: -178.735 Base-Backbone interact. energy: -0.050 local terms energy: -179.349409 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -58.426 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: 261 Temperature: 1.350000 Total energy: -574.733230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.733230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.990171 (E_RNA) where: Base-Base interactions energy: -401.447 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.277 local terms energy: -174.266636 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -49.584 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: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -734.052342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.052342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.362620 (E_RNA) where: Base-Base interactions energy: -503.715 where: short stacking energy: -237.225 Base-Backbone interact. energy: -0.723 local terms energy: -229.924092 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -71.248 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -737.403197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.403197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.476087 (E_RNA) where: Base-Base interactions energy: -511.974 where: short stacking energy: -237.377 Base-Backbone interact. energy: 1.807 local terms energy: -227.308814 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -698.832381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.832381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.211052 (E_RNA) where: Base-Base interactions energy: -482.184 where: short stacking energy: -223.655 Base-Backbone interact. energy: -0.639 local terms energy: -216.388660 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -60.459 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -675.881178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.881178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.535336 (E_RNA) where: Base-Base interactions energy: -458.595 where: short stacking energy: -217.969 Base-Backbone interact. energy: 0.617 local terms energy: -218.557166 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -662.077341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.077341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.182524 (E_RNA) where: Base-Base interactions energy: -456.708 where: short stacking energy: -220.042 Base-Backbone interact. energy: -0.874 local terms energy: -204.600223 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -63.609 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: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -646.772952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.772952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.688264 (E_RNA) where: Base-Base interactions energy: -443.844 where: short stacking energy: -205.425 Base-Backbone interact. energy: 1.259 local terms energy: -205.103218 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -57.681 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -651.728116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.728116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.848143 (E_RNA) where: Base-Base interactions energy: -442.380 where: short stacking energy: -191.793 Base-Backbone interact. energy: -0.345 local terms energy: -210.122864 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -54.851 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -616.421614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.421614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.670300 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -196.552 Base-Backbone interact. energy: 2.918 local terms energy: -176.494496 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -50.830 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: 262 Temperature: 1.300000 Total energy: -616.773193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.773193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.127356 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -190.873 Base-Backbone interact. energy: -2.256 local terms energy: -186.322299 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -572.454994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.454994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.110252 (E_RNA) where: Base-Base interactions energy: -402.233 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.145 local terms energy: -170.732385 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -731.842884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.842884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.370743 (E_RNA) where: Base-Base interactions energy: -498.379 where: short stacking energy: -231.023 Base-Backbone interact. energy: 0.150 local terms energy: -234.141699 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -68.692 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: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -731.083218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.083218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.510875 (E_RNA) where: Base-Base interactions energy: -496.623 where: short stacking energy: -240.828 Base-Backbone interact. energy: -0.292 local terms energy: -234.596020 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -68.493 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -693.253467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.253467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.522119 (E_RNA) where: Base-Base interactions energy: -474.824 where: short stacking energy: -216.896 Base-Backbone interact. energy: -3.967 local terms energy: -214.730975 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -693.124640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.124640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.564378 (E_RNA) where: Base-Base interactions energy: -462.740 where: short stacking energy: -210.119 Base-Backbone interact. energy: -0.392 local terms energy: -230.432254 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -62.992 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -668.518774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.518774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.589763 (E_RNA) where: Base-Base interactions energy: -451.831 where: short stacking energy: -212.330 Base-Backbone interact. energy: 0.523 local terms energy: -217.281033 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -62.576 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -655.593445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.593445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.304442 (E_RNA) where: Base-Base interactions energy: -445.570 where: short stacking energy: -210.333 Base-Backbone interact. energy: -0.720 local terms energy: -210.014682 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -58.371 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: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -640.163399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.163399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.409970 (E_RNA) where: Base-Base interactions energy: -452.378 where: short stacking energy: -202.716 Base-Backbone interact. energy: 0.861 local terms energy: -189.892761 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -632.415846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.415846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.839294 (E_RNA) where: Base-Base interactions energy: -432.329 where: short stacking energy: -187.567 Base-Backbone interact. energy: 1.151 local terms energy: -201.661419 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -54.039 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: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -600.859922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.859922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.522002 (E_RNA) where: Base-Base interactions energy: -424.391 where: short stacking energy: -185.453 Base-Backbone interact. energy: 0.875 local terms energy: -178.006823 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -549.424012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.424012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.134200 (E_RNA) where: Base-Base interactions energy: -383.528 where: short stacking energy: -161.255 Base-Backbone interact. energy: 4.902 local terms energy: -172.508413 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -731.121725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.121725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.360524 (E_RNA) where: Base-Base interactions energy: -506.231 where: short stacking energy: -229.131 Base-Backbone interact. energy: -0.919 local terms energy: -224.211122 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -65.988 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -729.597261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.597261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.788586 (E_RNA) where: Base-Base interactions energy: -502.389 where: short stacking energy: -233.841 Base-Backbone interact. energy: -0.941 local terms energy: -226.458867 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -67.418 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: 264 Temperature: 1.000000 Total energy: -698.546106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.546106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.701928 (E_RNA) where: Base-Base interactions energy: -483.183 where: short stacking energy: -222.579 Base-Backbone interact. energy: -0.342 local terms energy: -215.177210 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -64.635 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -680.307903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.307903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.401676 (E_RNA) where: Base-Base interactions energy: -461.406 where: short stacking energy: -202.654 Base-Backbone interact. energy: -0.593 local terms energy: -219.402218 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -659.840649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.840649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.208070 (E_RNA) where: Base-Base interactions energy: -454.399 where: short stacking energy: -203.643 Base-Backbone interact. energy: -0.026 local terms energy: -205.783128 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -58.415 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -647.015739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.015739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.192765 (E_RNA) where: Base-Base interactions energy: -439.237 where: short stacking energy: -189.289 Base-Backbone interact. energy: -0.126 local terms energy: -208.829782 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -644.064370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.064370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.620256 (E_RNA) where: Base-Base interactions energy: -444.833 where: short stacking energy: -179.670 Base-Backbone interact. energy: -1.493 local terms energy: -198.293919 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -54.823 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: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -612.600194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.600194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.075971 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -189.500 Base-Backbone interact. energy: 0.361 local terms energy: -198.139395 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -574.757784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.757784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.215773 (E_RNA) where: Base-Base interactions energy: -414.436 where: short stacking energy: -179.727 Base-Backbone interact. energy: -0.174 local terms energy: -160.604952 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -42.929 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: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -578.766517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.766517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.358155 (E_RNA) where: Base-Base interactions energy: -407.302 where: short stacking energy: -179.631 Base-Backbone interact. energy: -0.377 local terms energy: -171.679581 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -724.008233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.008233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.425196 (E_RNA) where: Base-Base interactions energy: -489.883 where: short stacking energy: -232.640 Base-Backbone interact. energy: -0.878 local terms energy: -233.664262 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -64.564 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: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -704.510263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.510263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.751137 (E_RNA) where: Base-Base interactions energy: -483.371 where: short stacking energy: -228.745 Base-Backbone interact. energy: 4.206 local terms energy: -225.586922 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -59.143 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: 265 Temperature: 1.000000 Total energy: -694.406373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.406373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.976041 (E_RNA) where: Base-Base interactions energy: -478.424 where: short stacking energy: -223.253 Base-Backbone interact. energy: -0.104 local terms energy: -216.448160 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -60.064 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -685.028621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.028621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.749654 (E_RNA) where: Base-Base interactions energy: -463.881 where: short stacking energy: -210.387 Base-Backbone interact. energy: -0.099 local terms energy: -221.769811 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -66.379 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -658.311101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.311101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.661354 (E_RNA) where: Base-Base interactions energy: -449.605 where: short stacking energy: -203.122 Base-Backbone interact. energy: -0.028 local terms energy: -209.028416 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -58.810 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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -628.843428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.843428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.012591 (E_RNA) where: Base-Base interactions energy: -440.221 where: short stacking energy: -183.650 Base-Backbone interact. energy: -0.461 local terms energy: -188.329964 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -47.812 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: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -638.213081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.213081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.779812 (E_RNA) where: Base-Base interactions energy: -441.367 where: short stacking energy: -199.901 Base-Backbone interact. energy: -0.098 local terms energy: -197.315152 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -54.716 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: 265 Temperature: 1.250000 Total energy: -600.909510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.909510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.317079 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -188.002 Base-Backbone interact. energy: -1.405 local terms energy: -178.033361 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -587.565737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.565737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.163301 (E_RNA) where: Base-Base interactions energy: -411.068 where: short stacking energy: -170.973 Base-Backbone interact. energy: -0.251 local terms energy: -176.844347 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -44.565 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: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -607.869823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.869823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.163536 (E_RNA) where: Base-Base interactions energy: -422.495 where: short stacking energy: -186.589 Base-Backbone interact. energy: -2.058 local terms energy: -184.610464 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -58.287 Dist. restrs. and SS energy: 1.294 (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: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -733.887060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.887060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.737220 (E_RNA) where: Base-Base interactions energy: -508.442 where: short stacking energy: -232.122 Base-Backbone interact. energy: -1.283 local terms energy: -225.012000 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -68.277 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -705.351873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.351873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.742268 (E_RNA) where: Base-Base interactions energy: -481.011 where: short stacking energy: -216.533 Base-Backbone interact. energy: -0.165 local terms energy: -224.565770 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -67.851 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: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -702.487746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.487746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.862071 (E_RNA) where: Base-Base interactions energy: -485.885 where: short stacking energy: -225.088 Base-Backbone interact. energy: -0.962 local terms energy: -216.015582 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -66.192 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -672.134694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.134694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.611178 (E_RNA) where: Base-Base interactions energy: -463.506 where: short stacking energy: -200.415 Base-Backbone interact. energy: -0.450 local terms energy: -208.654735 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -657.528759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.528759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.933559 (E_RNA) where: Base-Base interactions energy: -463.302 where: short stacking energy: -211.861 Base-Backbone interact. energy: -0.707 local terms energy: -193.924536 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -52.478 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: 266 Temperature: 1.150000 Total energy: -628.514466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.514466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.295925 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -202.130 Base-Backbone interact. energy: -0.287 local terms energy: -198.140557 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -55.854 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -649.207796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.207796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.739625 (E_RNA) where: Base-Base interactions energy: -443.597 where: short stacking energy: -213.517 Base-Backbone interact. energy: -0.345 local terms energy: -205.796899 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -59.741 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: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -606.061158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.061158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597922 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -178.082 Base-Backbone interact. energy: 1.270 local terms energy: -187.582979 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -48.662 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: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -613.220745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.220745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.352389 (E_RNA) where: Base-Base interactions energy: -421.284 where: short stacking energy: -192.666 Base-Backbone interact. energy: -1.299 local terms energy: -191.769327 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.554 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: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -605.634120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.634120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.712717 (E_RNA) where: Base-Base interactions energy: -414.237 where: short stacking energy: -180.911 Base-Backbone interact. energy: -0.359 local terms energy: -192.116550 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -52.736 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: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -730.497137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.497137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.827291 (E_RNA) where: Base-Base interactions energy: -499.622 where: short stacking energy: -231.900 Base-Backbone interact. energy: -0.374 local terms energy: -230.831445 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -68.617 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -698.779615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.779615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.164247 (E_RNA) where: Base-Base interactions energy: -479.920 where: short stacking energy: -216.320 Base-Backbone interact. energy: -0.693 local terms energy: -218.551834 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -696.743966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.743966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.011196 (E_RNA) where: Base-Base interactions energy: -476.752 where: short stacking energy: -213.107 Base-Backbone interact. energy: -0.642 local terms energy: -219.616951 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -64.967 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -702.313030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.313030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.444969 (E_RNA) where: Base-Base interactions energy: -486.176 where: short stacking energy: -217.046 Base-Backbone interact. energy: -1.361 local terms energy: -214.908656 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -57.291 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -637.663925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.663925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.425325 (E_RNA) where: Base-Base interactions energy: -440.392 where: short stacking energy: -203.575 Base-Backbone interact. energy: 0.284 local terms energy: -198.316821 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -57.007 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: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -634.400277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.400277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.100970 (E_RNA) where: Base-Base interactions energy: -438.424 where: short stacking energy: -199.237 Base-Backbone interact. energy: -0.397 local terms energy: -196.279589 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -56.205 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: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -614.463746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.463746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.209593 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -191.001 Base-Backbone interact. energy: -0.153 local terms energy: -199.884643 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -57.582 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -609.935232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.935232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.327273 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -179.960 Base-Backbone interact. energy: -1.933 local terms energy: -187.470036 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -53.617 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -610.104532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.104532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.392306 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -160.099 Base-Backbone interact. energy: -1.548 local terms energy: -179.303287 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -48.745 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: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -578.927172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.927172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.540937 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -175.079 Base-Backbone interact. energy: -0.825 local terms energy: -162.591923 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -724.204591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.204591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.427020 (E_RNA) where: Base-Base interactions energy: -503.619 where: short stacking energy: -236.379 Base-Backbone interact. energy: -0.338 local terms energy: -220.469320 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -66.629 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -718.701068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.701068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.053976 (E_RNA) where: Base-Base interactions energy: -490.549 where: short stacking energy: -233.596 Base-Backbone interact. energy: -1.803 local terms energy: -226.701982 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -64.997 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -668.566724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.566724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.914196 (E_RNA) where: Base-Base interactions energy: -454.000 where: short stacking energy: -202.038 Base-Backbone interact. energy: -0.620 local terms energy: -214.294093 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -61.229 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -689.803872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.803872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.055010 (E_RNA) where: Base-Base interactions energy: -473.171 where: short stacking energy: -214.194 Base-Backbone interact. energy: -0.316 local terms energy: -216.567176 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -62.706 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: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -650.987315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.987315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.360760 (E_RNA) where: Base-Base interactions energy: -447.802 where: short stacking energy: -210.068 Base-Backbone interact. energy: -0.364 local terms energy: -203.194208 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -636.239180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.239180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.033290 (E_RNA) where: Base-Base interactions energy: -431.912 where: short stacking energy: -193.798 Base-Backbone interact. energy: -0.136 local terms energy: -204.985409 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -56.575 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -617.749103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.749103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.146715 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -188.238 Base-Backbone interact. energy: -0.420 local terms energy: -187.959874 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -628.606475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.606475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.380396 (E_RNA) where: Base-Base interactions energy: -454.414 where: short stacking energy: -206.858 Base-Backbone interact. energy: -0.216 local terms energy: -174.750452 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -614.031460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.031460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.410166 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -175.125 Base-Backbone interact. energy: 1.128 local terms energy: -199.556566 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -533.254890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.254890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.217104 (E_RNA) where: Base-Base interactions energy: -373.273 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.815 local terms energy: -164.128929 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -729.545922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.545922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.643923 (E_RNA) where: Base-Base interactions energy: -499.531 where: short stacking energy: -220.724 Base-Backbone interact. energy: 0.347 local terms energy: -230.460267 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -707.319616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.319616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.511895 (E_RNA) where: Base-Base interactions energy: -497.634 where: short stacking energy: -224.458 Base-Backbone interact. energy: -0.245 local terms energy: -209.633018 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -66.939 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: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -677.911664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.911664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.805988 (E_RNA) where: Base-Base interactions energy: -470.248 where: short stacking energy: -208.521 Base-Backbone interact. energy: -0.381 local terms energy: -208.177283 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -59.783 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -671.234406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.234406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.761600 (E_RNA) where: Base-Base interactions energy: -463.138 where: short stacking energy: -223.585 Base-Backbone interact. energy: -0.879 local terms energy: -207.745458 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -62.373 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -681.638066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.638066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.978905 (E_RNA) where: Base-Base interactions energy: -474.060 where: short stacking energy: -207.650 Base-Backbone interact. energy: -1.218 local terms energy: -206.701136 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -62.463 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: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -644.999487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.999487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.954120 (E_RNA) where: Base-Base interactions energy: -445.620 where: short stacking energy: -208.571 Base-Backbone interact. energy: -0.122 local terms energy: -200.211685 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -57.570 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -611.063711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.063711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.029809 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -190.752 Base-Backbone interact. energy: 2.657 local terms energy: -198.109888 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -615.230823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.230823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.734533 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -190.817 Base-Backbone interact. energy: 1.569 local terms energy: -195.492182 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -61.706 Dist. restrs. and SS energy: 1.504 (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: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -592.063690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.063690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.330819 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -187.695 Base-Backbone interact. energy: -0.461 local terms energy: -175.489732 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.608 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -542.693346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.693346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.890639 (E_RNA) where: Base-Base interactions energy: -372.322 where: short stacking energy: -151.152 Base-Backbone interact. energy: 2.245 local terms energy: -172.813168 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -31.639 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: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -725.300914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.300914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.791587 (E_RNA) where: Base-Base interactions energy: -492.749 where: short stacking energy: -231.835 Base-Backbone interact. energy: -0.099 local terms energy: -232.944308 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -71.480 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -715.412275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.412275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.883065 (E_RNA) where: Base-Base interactions energy: -504.820 where: short stacking energy: -235.163 Base-Backbone interact. energy: -1.829 local terms energy: -209.233690 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -64.122 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: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -700.546774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.546774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.062593 (E_RNA) where: Base-Base interactions energy: -480.722 where: short stacking energy: -220.521 Base-Backbone interact. energy: -1.490 local terms energy: -218.850627 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -68.984 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: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -682.992057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.992057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.362228 (E_RNA) where: Base-Base interactions energy: -466.851 where: short stacking energy: -217.077 Base-Backbone interact. energy: -0.340 local terms energy: -216.171011 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -677.054317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.054317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.427358 (E_RNA) where: Base-Base interactions energy: -466.425 where: short stacking energy: -223.740 Base-Backbone interact. energy: -0.010 local terms energy: -210.992528 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -59.829 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -634.714076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.714076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.725437 (E_RNA) where: Base-Base interactions energy: -458.326 where: short stacking energy: -197.728 Base-Backbone interact. energy: 1.554 local terms energy: -178.954031 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -53.674 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: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -614.573370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.573370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.356554 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -199.331 Base-Backbone interact. energy: -0.583 local terms energy: -199.883420 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 1.783 (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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -584.173088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.173088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.981021 (E_RNA) where: Base-Base interactions energy: -420.760 where: short stacking energy: -195.872 Base-Backbone interact. energy: -0.503 local terms energy: -163.717746 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -55.746 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -600.185151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.185151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.770795 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -184.373 Base-Backbone interact. energy: -0.235 local terms energy: -186.890234 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -61.101 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -547.614778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.614778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.010564 (E_RNA) where: Base-Base interactions energy: -378.039 where: short stacking energy: -176.269 Base-Backbone interact. energy: -0.027 local terms energy: -170.944169 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -731.253066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.253066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.486648 (E_RNA) where: Base-Base interactions energy: -492.247 where: short stacking energy: -232.892 Base-Backbone interact. energy: -1.720 local terms energy: -237.520258 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -67.010 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -709.408492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.408492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.597569 (E_RNA) where: Base-Base interactions energy: -492.672 where: short stacking energy: -231.879 Base-Backbone interact. energy: -2.085 local terms energy: -214.839963 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -60.023 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: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -695.407553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.407553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.710443 (E_RNA) where: Base-Base interactions energy: -475.207 where: short stacking energy: -217.106 Base-Backbone interact. energy: 0.256 local terms energy: -220.760027 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -60.536 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: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -686.070738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.070738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.780273 (E_RNA) where: Base-Base interactions energy: -466.773 where: short stacking energy: -219.007 Base-Backbone interact. energy: -0.615 local terms energy: -219.392092 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -65.007 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -668.273641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.273641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.794170 (E_RNA) where: Base-Base interactions energy: -453.225 where: short stacking energy: -213.531 Base-Backbone interact. energy: -1.631 local terms energy: -213.938907 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -60.337 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -636.386121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.386121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.710878 (E_RNA) where: Base-Base interactions energy: -454.656 where: short stacking energy: -195.086 Base-Backbone interact. energy: 0.128 local terms energy: -182.182534 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -624.486276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.486276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.160093 (E_RNA) where: Base-Base interactions energy: -440.914 where: short stacking energy: -197.855 Base-Backbone interact. energy: -1.273 local terms energy: -182.973913 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -54.975 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: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -610.307399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.307399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.396395 (E_RNA) where: Base-Base interactions energy: -414.964 where: short stacking energy: -188.124 Base-Backbone interact. energy: -2.297 local terms energy: -194.136263 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -53.817 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: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -571.551183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.551183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.938097 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -178.801 Base-Backbone interact. energy: -0.605 local terms energy: -173.450368 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -45.951 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: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -539.225081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.225081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.930018 (E_RNA) where: Base-Base interactions energy: -376.107 where: short stacking energy: -168.860 Base-Backbone interact. energy: 0.672 local terms energy: -164.495043 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -720.440881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.440881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.911077 (E_RNA) where: Base-Base interactions energy: -492.911 where: short stacking energy: -226.498 Base-Backbone interact. energy: -0.856 local terms energy: -227.143132 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -63.152 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: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -707.388775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.388775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.984649 (E_RNA) where: Base-Base interactions energy: -474.051 where: short stacking energy: -225.829 Base-Backbone interact. energy: -0.334 local terms energy: -233.598863 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -703.490241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.490241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.971625 (E_RNA) where: Base-Base interactions energy: -475.337 where: short stacking energy: -229.781 Base-Backbone interact. energy: 0.169 local terms energy: -228.803007 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -67.817 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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -684.859296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.859296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.981454 (E_RNA) where: Base-Base interactions energy: -471.204 where: short stacking energy: -217.014 Base-Backbone interact. energy: 0.314 local terms energy: -214.090574 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -60.738 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -644.854571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.854571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.982743 (E_RNA) where: Base-Base interactions energy: -451.557 where: short stacking energy: -205.445 Base-Backbone interact. energy: -0.177 local terms energy: -193.248869 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -641.189241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.189241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.369983 (E_RNA) where: Base-Base interactions energy: -444.119 where: short stacking energy: -204.703 Base-Backbone interact. energy: -0.924 local terms energy: -196.327334 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -627.984544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.984544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.158503 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -187.864 Base-Backbone interact. energy: -0.309 local terms energy: -200.122294 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -600.166353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.166353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.335409 (E_RNA) where: Base-Base interactions energy: -419.360 where: short stacking energy: -181.388 Base-Backbone interact. energy: -0.136 local terms energy: -181.839322 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -50.901 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: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -566.682093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.682093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.030286 (E_RNA) where: Base-Base interactions energy: -394.395 where: short stacking energy: -181.810 Base-Backbone interact. energy: -0.416 local terms energy: -173.218705 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -558.290001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.290001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.200873 (E_RNA) where: Base-Base interactions energy: -388.452 where: short stacking energy: -171.212 Base-Backbone interact. energy: -0.750 local terms energy: -169.999261 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -730.410226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.410226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.633853 (E_RNA) where: Base-Base interactions energy: -497.962 where: short stacking energy: -229.771 Base-Backbone interact. energy: -0.051 local terms energy: -232.620869 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -65.794 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: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -714.475210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.475210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.719558 (E_RNA) where: Base-Base interactions energy: -498.023 where: short stacking energy: -229.582 Base-Backbone interact. energy: -0.793 local terms energy: -215.903619 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -68.454 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -704.791822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.791822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.088069 (E_RNA) where: Base-Base interactions energy: -482.292 where: short stacking energy: -235.153 Base-Backbone interact. energy: -1.496 local terms energy: -221.299909 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -661.700588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.700588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.943318 (E_RNA) where: Base-Base interactions energy: -451.451 where: short stacking energy: -212.160 Base-Backbone interact. energy: -0.205 local terms energy: -210.287737 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -57.583 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -662.142903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.142903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.964738 (E_RNA) where: Base-Base interactions energy: -451.157 where: short stacking energy: -220.639 Base-Backbone interact. energy: -1.004 local terms energy: -210.803932 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -60.504 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: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -636.949242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.949242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.837267 (E_RNA) where: Base-Base interactions energy: -441.171 where: short stacking energy: -202.919 Base-Backbone interact. energy: -1.382 local terms energy: -197.284375 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -647.306999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.306999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.039208 (E_RNA) where: Base-Base interactions energy: -448.802 where: short stacking energy: -202.485 Base-Backbone interact. energy: -1.331 local terms energy: -197.906020 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -57.270 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -624.352720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.352720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.667860 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -187.376 Base-Backbone interact. energy: 0.286 local terms energy: -198.976362 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -54.616 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: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -550.107344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.107344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.821272 (E_RNA) where: Base-Base interactions energy: -374.851 where: short stacking energy: -170.440 Base-Backbone interact. energy: 0.467 local terms energy: -177.437374 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -542.159781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.159781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.262039 (E_RNA) where: Base-Base interactions energy: -375.880 where: short stacking energy: -159.452 Base-Backbone interact. energy: 3.606 local terms energy: -170.988116 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -49.153 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: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -727.988320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.988320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.237673 (E_RNA) where: Base-Base interactions energy: -497.014 where: short stacking energy: -230.942 Base-Backbone interact. energy: -0.130 local terms energy: -231.093978 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -65.284 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -710.144368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.144368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.358178 (E_RNA) where: Base-Base interactions energy: -485.822 where: short stacking energy: -234.454 Base-Backbone interact. energy: -0.056 local terms energy: -224.480055 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -64.944 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -692.338708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.338708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.113123 (E_RNA) where: Base-Base interactions energy: -479.719 where: short stacking energy: -211.537 Base-Backbone interact. energy: -0.039 local terms energy: -213.354751 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -63.389 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: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -672.485414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.485414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.872619 (E_RNA) where: Base-Base interactions energy: -465.521 where: short stacking energy: -210.353 Base-Backbone interact. energy: -0.996 local terms energy: -206.355796 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -62.485 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -648.831978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.831978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.228828 (E_RNA) where: Base-Base interactions energy: -457.680 where: short stacking energy: -215.735 Base-Backbone interact. energy: 0.396 local terms energy: -191.945541 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -53.024 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: 274 Temperature: 1.150000 Total energy: -633.063718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.063718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.262239 (E_RNA) where: Base-Base interactions energy: -437.720 where: short stacking energy: -194.175 Base-Backbone interact. energy: -0.075 local terms energy: -195.466882 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -636.731185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.731185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.024204 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -199.118 Base-Backbone interact. energy: 0.868 local terms energy: -193.641927 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -619.046180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.046180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.131991 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -200.298 Base-Backbone interact. energy: -0.204 local terms energy: -191.616176 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -54.833 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: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -562.518061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.518061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.143800 (E_RNA) where: Base-Base interactions energy: -387.897 where: short stacking energy: -169.642 Base-Backbone interact. energy: 1.473 local terms energy: -176.719954 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -43.836 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: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -540.844014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.844014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.596738 (E_RNA) where: Base-Base interactions energy: -370.984 where: short stacking energy: -161.998 Base-Backbone interact. energy: -1.184 local terms energy: -170.428769 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -728.563524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.563524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.941709 (E_RNA) where: Base-Base interactions energy: -495.579 where: short stacking energy: -232.712 Base-Backbone interact. energy: -0.243 local terms energy: -233.120099 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -63.239 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -723.340547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.340547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.540608 (E_RNA) where: Base-Base interactions energy: -503.555 where: short stacking energy: -238.559 Base-Backbone interact. energy: -0.055 local terms energy: -219.930194 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -66.093 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -692.686480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.686480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.605284 (E_RNA) where: Base-Base interactions energy: -478.055 where: short stacking energy: -215.074 Base-Backbone interact. energy: -1.623 local terms energy: -213.927217 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -60.683 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: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -676.860343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.860343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.445566 (E_RNA) where: Base-Base interactions energy: -464.273 where: short stacking energy: -217.033 Base-Backbone interact. energy: -0.132 local terms energy: -213.040700 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -60.023 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: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -665.904201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.904201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.762830 (E_RNA) where: Base-Base interactions energy: -462.461 where: short stacking energy: -214.570 Base-Backbone interact. energy: -0.026 local terms energy: -204.275567 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -57.765 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -631.968177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.968177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.507307 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -192.505 Base-Backbone interact. energy: -0.224 local terms energy: -202.776616 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -61.159 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: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -633.755716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.755716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.394541 (E_RNA) where: Base-Base interactions energy: -444.627 where: short stacking energy: -193.794 Base-Backbone interact. energy: -0.366 local terms energy: -189.401112 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -55.577 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: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -617.073184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.073184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.605659 (E_RNA) where: Base-Base interactions energy: -428.917 where: short stacking energy: -194.250 Base-Backbone interact. energy: 0.152 local terms energy: -188.840748 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -57.643 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -580.581014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.581014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.275020 (E_RNA) where: Base-Base interactions energy: -405.274 where: short stacking energy: -178.944 Base-Backbone interact. energy: -0.071 local terms energy: -175.929971 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -48.432 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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -555.624457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.624457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.603506 (E_RNA) where: Base-Base interactions energy: -404.372 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.461 local terms energy: -151.770637 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -717.029402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.029402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.387997 (E_RNA) where: Base-Base interactions energy: -487.705 where: short stacking energy: -228.819 Base-Backbone interact. energy: -0.247 local terms energy: -229.436417 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -68.552 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -705.688721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.688721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.238159 (E_RNA) where: Base-Base interactions energy: -475.252 where: short stacking energy: -220.651 Base-Backbone interact. energy: -0.119 local terms energy: -230.866376 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -64.122 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: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -688.368324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.368324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.826495 (E_RNA) where: Base-Base interactions energy: -471.251 where: short stacking energy: -206.853 Base-Backbone interact. energy: -0.305 local terms energy: -217.270473 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -60.003 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: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -680.055931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.055931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.685869 (E_RNA) where: Base-Base interactions energy: -461.892 where: short stacking energy: -200.511 Base-Backbone interact. energy: -0.113 local terms energy: -218.680691 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -67.453 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: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -655.460068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.460068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.941928 (E_RNA) where: Base-Base interactions energy: -446.687 where: short stacking energy: -208.004 Base-Backbone interact. energy: 0.299 local terms energy: -209.554420 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -57.166 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -666.464445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.464445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.663941 (E_RNA) where: Base-Base interactions energy: -469.487 where: short stacking energy: -214.013 Base-Backbone interact. energy: -0.220 local terms energy: -196.956985 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -63.283 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -634.202885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.202885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.979939 (E_RNA) where: Base-Base interactions energy: -448.851 where: short stacking energy: -209.523 Base-Backbone interact. energy: 0.693 local terms energy: -186.821868 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -602.774237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.981056 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -193.885 Base-Backbone interact. energy: 0.842 local terms energy: -190.974444 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -576.523681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.523681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.862621 (E_RNA) where: Base-Base interactions energy: -396.043 where: short stacking energy: -181.001 Base-Backbone interact. energy: 2.905 local terms energy: -183.724940 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -43.641 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: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -583.664587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.664587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.230769 (E_RNA) where: Base-Base interactions energy: -418.588 where: short stacking energy: -185.789 Base-Backbone interact. energy: -0.006 local terms energy: -165.636830 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -48.970 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: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -734.003516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.003516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.442242 (E_RNA) where: Base-Base interactions energy: -497.441 where: short stacking energy: -232.981 Base-Backbone interact. energy: -0.014 local terms energy: -236.987241 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -64.851 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -722.811223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.811223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.257786 (E_RNA) where: Base-Base interactions energy: -483.234 where: short stacking energy: -224.037 Base-Backbone interact. energy: -0.725 local terms energy: -239.298735 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -68.891 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -693.825605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.825605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.867145 (E_RNA) where: Base-Base interactions energy: -474.299 where: short stacking energy: -218.474 Base-Backbone interact. energy: -0.659 local terms energy: -219.909556 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -692.467707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.467707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.378202 (E_RNA) where: Base-Base interactions energy: -468.632 where: short stacking energy: -209.734 Base-Backbone interact. energy: -0.742 local terms energy: -224.004891 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -68.405 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -686.401416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.401416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.277743 (E_RNA) where: Base-Base interactions energy: -472.622 where: short stacking energy: -223.672 Base-Backbone interact. energy: 0.202 local terms energy: -214.857616 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -63.731 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: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -647.118006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.118006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.685062 (E_RNA) where: Base-Base interactions energy: -458.014 where: short stacking energy: -208.915 Base-Backbone interact. energy: 0.554 local terms energy: -190.225540 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -57.451 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: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -634.701751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.701751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.155857 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -203.483 Base-Backbone interact. energy: -0.079 local terms energy: -191.913729 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -57.878 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: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -623.557304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.557304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.944362 (E_RNA) where: Base-Base interactions energy: -439.664 where: short stacking energy: -203.025 Base-Backbone interact. energy: -0.691 local terms energy: -183.588707 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -55.529 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: 277 Temperature: 1.300000 Total energy: -565.509702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.509702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.857159 (E_RNA) where: Base-Base interactions energy: -372.781 where: short stacking energy: -147.672 Base-Backbone interact. energy: 0.858 local terms energy: -193.934166 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -552.398633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.398633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.484131 (E_RNA) where: Base-Base interactions energy: -389.663 where: short stacking energy: -166.170 Base-Backbone interact. energy: 0.556 local terms energy: -164.377378 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -728.214723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.214723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.445786 (E_RNA) where: Base-Base interactions energy: -498.027 where: short stacking energy: -231.144 Base-Backbone interact. energy: -1.202 local terms energy: -229.216538 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -62.380 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -721.920313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.920313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.358303 (E_RNA) where: Base-Base interactions energy: -486.185 where: short stacking energy: -233.598 Base-Backbone interact. energy: -0.901 local terms energy: -235.272872 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -66.298 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -705.440538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.440538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.599570 (E_RNA) where: Base-Base interactions energy: -474.703 where: short stacking energy: -218.501 Base-Backbone interact. energy: -0.231 local terms energy: -230.665775 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -65.199 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -681.948355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.948355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.201724 (E_RNA) where: Base-Base interactions energy: -470.422 where: short stacking energy: -205.421 Base-Backbone interact. energy: -0.110 local terms energy: -211.669928 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -58.603 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: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -649.579273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.579273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.027477 (E_RNA) where: Base-Base interactions energy: -443.025 where: short stacking energy: -206.258 Base-Backbone interact. energy: -0.585 local terms energy: -207.416983 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -57.562 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: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -683.336424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.336424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.481390 (E_RNA) where: Base-Base interactions energy: -474.672 where: short stacking energy: -211.216 Base-Backbone interact. energy: -0.941 local terms energy: -207.868404 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -58.685 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -628.648712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.648712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.769483 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -199.992 Base-Backbone interact. energy: 0.137 local terms energy: -190.874642 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -53.643 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -622.915110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.915110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.508028 (E_RNA) where: Base-Base interactions energy: -435.659 where: short stacking energy: -197.551 Base-Backbone interact. energy: -1.231 local terms energy: -186.618439 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -576.071136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.071136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.142655 (E_RNA) where: Base-Base interactions energy: -405.350 where: short stacking energy: -181.438 Base-Backbone interact. energy: -1.916 local terms energy: -169.876483 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -47.119 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: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -583.072145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.072145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.915194 (E_RNA) where: Base-Base interactions energy: -413.364 where: short stacking energy: -188.188 Base-Backbone interact. energy: -0.406 local terms energy: -171.144812 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -716.835031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.835031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.115150 (E_RNA) where: Base-Base interactions energy: -506.318 where: short stacking energy: -240.795 Base-Backbone interact. energy: -0.945 local terms energy: -209.852795 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -65.163 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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -721.965200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.965200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.321225 (E_RNA) where: Base-Base interactions energy: -492.294 where: short stacking energy: -231.052 Base-Backbone interact. energy: 0.897 local terms energy: -230.924910 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -68.411 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -690.628358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.628358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.967687 (E_RNA) where: Base-Base interactions energy: -473.528 where: short stacking energy: -215.238 Base-Backbone interact. energy: -0.634 local terms energy: -216.805693 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -56.638 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -680.601244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.601244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.018559 (E_RNA) where: Base-Base interactions energy: -478.318 where: short stacking energy: -221.434 Base-Backbone interact. energy: -1.114 local terms energy: -201.586785 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -55.553 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -658.491681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.491681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.801200 (E_RNA) where: Base-Base interactions energy: -455.745 where: short stacking energy: -211.070 Base-Backbone interact. energy: -0.273 local terms energy: -202.783272 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -662.946245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.946245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.703120 (E_RNA) where: Base-Base interactions energy: -452.928 where: short stacking energy: -207.071 Base-Backbone interact. energy: -0.846 local terms energy: -209.928876 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -62.918 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -640.768967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.768967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.134799 (E_RNA) where: Base-Base interactions energy: -431.976 where: short stacking energy: -199.074 Base-Backbone interact. energy: -0.008 local terms energy: -209.150844 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -57.868 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: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -619.349533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.349533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.599543 (E_RNA) where: Base-Base interactions energy: -420.110 where: short stacking energy: -185.119 Base-Backbone interact. energy: -0.248 local terms energy: -200.241708 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -53.453 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -600.222137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.222137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.397249 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -181.094 Base-Backbone interact. energy: -1.039 local terms energy: -185.931186 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -53.399 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -576.493223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.493223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.322479 (E_RNA) where: Base-Base interactions energy: -403.167 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.138 local terms energy: -174.017656 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -732.699723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.699723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.890881 (E_RNA) where: Base-Base interactions energy: -498.729 where: short stacking energy: -232.256 Base-Backbone interact. energy: -0.590 local terms energy: -233.572156 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -65.384 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: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -710.767064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.767064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.977622 (E_RNA) where: Base-Base interactions energy: -489.794 where: short stacking energy: -230.269 Base-Backbone interact. energy: -0.031 local terms energy: -221.152156 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -62.554 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: 280 Temperature: 1.000000 Total energy: -698.059173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.059173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.262991 (E_RNA) where: Base-Base interactions energy: -486.063 where: short stacking energy: -220.206 Base-Backbone interact. energy: 0.347 local terms energy: -212.546720 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -58.547 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -665.422736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.422736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.938544 (E_RNA) where: Base-Base interactions energy: -456.093 where: short stacking energy: -209.041 Base-Backbone interact. energy: -0.505 local terms energy: -209.340886 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -61.787 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: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -654.124523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.124523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.959172 (E_RNA) where: Base-Base interactions energy: -443.051 where: short stacking energy: -209.441 Base-Backbone interact. energy: -1.169 local terms energy: -210.738605 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -650.585381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.585381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.056874 (E_RNA) where: Base-Base interactions energy: -446.489 where: short stacking energy: -207.131 Base-Backbone interact. energy: 1.776 local terms energy: -206.344221 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -57.187 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: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -668.516086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.516086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.874429 (E_RNA) where: Base-Base interactions energy: -460.508 where: short stacking energy: -199.963 Base-Backbone interact. energy: -0.008 local terms energy: -208.358368 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -59.931 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: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -612.081454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.081454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.025873 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -185.381 Base-Backbone interact. energy: -1.010 local terms energy: -190.295880 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -608.490531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.490531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.828403 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -192.750 Base-Backbone interact. energy: -0.147 local terms energy: -178.244644 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -51.357 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -578.514133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.514133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.182138 (E_RNA) where: Base-Base interactions energy: -421.599 where: short stacking energy: -183.123 Base-Backbone interact. energy: 0.033 local terms energy: -157.616734 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -44.486 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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -726.402794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.402794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.640151 (E_RNA) where: Base-Base interactions energy: -501.066 where: short stacking energy: -242.476 Base-Backbone interact. energy: 0.572 local terms energy: -226.146388 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -70.373 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: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -714.171710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.171710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.399387 (E_RNA) where: Base-Base interactions energy: -488.838 where: short stacking energy: -228.992 Base-Backbone interact. energy: -0.953 local terms energy: -224.608999 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -65.818 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -704.361004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.361004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.771591 (E_RNA) where: Base-Base interactions energy: -479.487 where: short stacking energy: -222.817 Base-Backbone interact. energy: -0.874 local terms energy: -224.410103 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -64.816 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -671.231503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.231503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.348530 (E_RNA) where: Base-Base interactions energy: -467.589 where: short stacking energy: -220.380 Base-Backbone interact. energy: -0.253 local terms energy: -204.507156 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -55.067 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -665.461036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.461036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.720346 (E_RNA) where: Base-Base interactions energy: -464.360 where: short stacking energy: -206.092 Base-Backbone interact. energy: -0.266 local terms energy: -201.093687 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -59.053 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: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -638.357921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.357921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.185650 (E_RNA) where: Base-Base interactions energy: -433.445 where: short stacking energy: -186.288 Base-Backbone interact. energy: -0.916 local terms energy: -204.825153 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -637.715192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.715192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.509365 (E_RNA) where: Base-Base interactions energy: -445.411 where: short stacking energy: -205.079 Base-Backbone interact. energy: -0.100 local terms energy: -192.998749 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -56.816 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: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -605.526640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.526640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.872138 (E_RNA) where: Base-Base interactions energy: -422.893 where: short stacking energy: -187.721 Base-Backbone interact. energy: -1.742 local terms energy: -182.237637 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -48.664 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -554.800615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.800615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.343585 (E_RNA) where: Base-Base interactions energy: -390.351 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.279 local terms energy: -164.714137 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -38.487 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: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -557.949215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.949215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.696536 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -178.307 Base-Backbone interact. energy: -0.052 local terms energy: -149.117648 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -707.681140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.681140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.840837 (E_RNA) where: Base-Base interactions energy: -489.111 where: short stacking energy: -231.589 Base-Backbone interact. energy: -0.649 local terms energy: -218.080878 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -64.061 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: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -717.007507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.007507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.238489 (E_RNA) where: Base-Base interactions energy: -494.928 where: short stacking energy: -240.168 Base-Backbone interact. energy: -1.311 local terms energy: -220.999515 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -708.068442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.068442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.672817 (E_RNA) where: Base-Base interactions energy: -483.339 where: short stacking energy: -232.858 Base-Backbone interact. energy: -0.411 local terms energy: -224.923241 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -68.710 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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -678.606525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.606525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.957510 (E_RNA) where: Base-Base interactions energy: -469.283 where: short stacking energy: -210.326 Base-Backbone interact. energy: 0.416 local terms energy: -210.091003 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -60.053 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: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -680.712577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.712577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.323214 (E_RNA) where: Base-Base interactions energy: -466.585 where: short stacking energy: -210.552 Base-Backbone interact. energy: 1.542 local terms energy: -216.280257 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -643.233706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.233706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.672156 (E_RNA) where: Base-Base interactions energy: -452.795 where: short stacking energy: -207.191 Base-Backbone interact. energy: 0.395 local terms energy: -191.272379 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -54.011 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -641.936940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.936940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.236640 (E_RNA) where: Base-Base interactions energy: -439.169 where: short stacking energy: -191.173 Base-Backbone interact. energy: -0.647 local terms energy: -202.421097 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -46.136 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: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -598.152916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.152916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.987681 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -184.916 Base-Backbone interact. energy: -0.193 local terms energy: -176.135404 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -50.307 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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -577.268545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.268545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.921529 (E_RNA) where: Base-Base interactions energy: -418.060 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.051 local terms energy: -159.810800 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -43.337 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: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -535.045320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.045320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.628354 (E_RNA) where: Base-Base interactions energy: -368.985 where: short stacking energy: -165.238 Base-Backbone interact. energy: 0.538 local terms energy: -167.181160 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -707.312345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.312345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.376052 (E_RNA) where: Base-Base interactions energy: -496.437 where: short stacking energy: -229.440 Base-Backbone interact. energy: -0.187 local terms energy: -210.752348 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -716.225472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.225472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.844052 (E_RNA) where: Base-Base interactions energy: -485.730 where: short stacking energy: -232.634 Base-Backbone interact. energy: -0.257 local terms energy: -230.856592 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -65.833 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: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -698.534336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.534336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.120642 (E_RNA) where: Base-Base interactions energy: -498.555 where: short stacking energy: -238.788 Base-Backbone interact. energy: -0.349 local terms energy: -200.216857 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -68.703 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -683.132804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.132804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.422236 (E_RNA) where: Base-Base interactions energy: -485.269 where: short stacking energy: -222.773 Base-Backbone interact. energy: -1.005 local terms energy: -197.147500 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -58.001 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: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -672.765076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.765076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.953312 (E_RNA) where: Base-Base interactions energy: -466.058 where: short stacking energy: -211.580 Base-Backbone interact. energy: -0.024 local terms energy: -206.871692 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -629.551130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.551130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.460147 (E_RNA) where: Base-Base interactions energy: -424.296 where: short stacking energy: -190.271 Base-Backbone interact. energy: -0.045 local terms energy: -206.119581 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -58.496 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: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -623.435186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.435186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.337806 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -196.856 Base-Backbone interact. energy: 0.320 local terms energy: -202.165351 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -58.432 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -635.013455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.013455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.077527 (E_RNA) where: Base-Base interactions energy: -450.057 where: short stacking energy: -196.533 Base-Backbone interact. energy: -0.073 local terms energy: -184.947156 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -54.692 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: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -566.503476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.503476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.960435 (E_RNA) where: Base-Base interactions energy: -391.086 where: short stacking energy: -166.436 Base-Backbone interact. energy: -1.116 local terms energy: -175.757783 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -560.206013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.206013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.931774 (E_RNA) where: Base-Base interactions energy: -385.179 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.133 local terms energy: -175.619843 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -45.727 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: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -722.525595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.525595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.461939 (E_RNA) where: Base-Base interactions energy: -492.677 where: short stacking energy: -227.264 Base-Backbone interact. energy: -1.056 local terms energy: -229.728712 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -69.141 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: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -697.911356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.911356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.082814 (E_RNA) where: Base-Base interactions energy: -460.664 where: short stacking energy: -207.755 Base-Backbone interact. energy: -1.992 local terms energy: -235.426971 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -62.732 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -710.967713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.967713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.476673 (E_RNA) where: Base-Base interactions energy: -489.895 where: short stacking energy: -221.792 Base-Backbone interact. energy: -0.717 local terms energy: -220.864248 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -67.861 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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -701.094095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.094095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.444293 (E_RNA) where: Base-Base interactions energy: -471.418 where: short stacking energy: -211.158 Base-Backbone interact. energy: -0.932 local terms energy: -229.094934 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -676.166698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.166698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.513821 (E_RNA) where: Base-Base interactions energy: -473.800 where: short stacking energy: -209.668 Base-Backbone interact. energy: -1.077 local terms energy: -201.636431 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -616.741393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.741393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.308315 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -190.674 Base-Backbone interact. energy: 1.161 local terms energy: -198.212048 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -54.012 Dist. restrs. and SS energy: 6.567 (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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -639.059858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.059858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.847012 (E_RNA) where: Base-Base interactions energy: -445.186 where: short stacking energy: -205.821 Base-Backbone interact. energy: -0.502 local terms energy: -194.158899 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -53.476 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -641.045827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.045827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.588107 (E_RNA) where: Base-Base interactions energy: -453.803 where: short stacking energy: -209.521 Base-Backbone interact. energy: -0.170 local terms energy: -187.615822 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -54.142 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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -575.121890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.121890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647217 (E_RNA) where: Base-Base interactions energy: -401.466 where: short stacking energy: -181.695 Base-Backbone interact. energy: 1.693 local terms energy: -175.873783 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -561.856373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.856373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.987307 (E_RNA) where: Base-Base interactions energy: -400.111 where: short stacking energy: -180.202 Base-Backbone interact. energy: 0.221 local terms energy: -163.096701 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -40.858 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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -745.406203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.406203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.757468 (E_RNA) where: Base-Base interactions energy: -519.011 where: short stacking energy: -249.098 Base-Backbone interact. energy: -1.279 local terms energy: -225.468186 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -68.036 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -726.139141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.139141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.448256 (E_RNA) where: Base-Base interactions energy: -487.468 where: short stacking energy: -232.760 Base-Backbone interact. energy: -1.352 local terms energy: -237.627637 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -67.797 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -676.597911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.597911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.187970 (E_RNA) where: Base-Base interactions energy: -466.366 where: short stacking energy: -210.167 Base-Backbone interact. energy: -0.456 local terms energy: -210.366113 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -64.680 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -672.676267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.676267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.759609 (E_RNA) where: Base-Base interactions energy: -465.491 where: short stacking energy: -210.779 Base-Backbone interact. energy: -0.066 local terms energy: -207.202252 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -63.305 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -651.684387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.684387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.341519 (E_RNA) where: Base-Base interactions energy: -451.080 where: short stacking energy: -210.095 Base-Backbone interact. energy: -0.042 local terms energy: -201.219014 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -53.694 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -631.565693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.565693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.765538 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -196.613 Base-Backbone interact. energy: -0.019 local terms energy: -193.056427 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -629.086161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.086161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.217479 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -182.179 Base-Backbone interact. energy: -1.373 local terms energy: -196.197729 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -54.935 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: 285 Temperature: 1.250000 Total energy: -600.312413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.312413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.233383 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -191.958 Base-Backbone interact. energy: 0.023 local terms energy: -195.315992 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -56.138 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: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -551.973982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.973982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.717591 (E_RNA) where: Base-Base interactions energy: -393.123 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.166 local terms energy: -159.427924 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -40.521 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: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -564.753894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.753894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.305796 (E_RNA) where: Base-Base interactions energy: -410.814 where: short stacking energy: -191.547 Base-Backbone interact. energy: -0.680 local terms energy: -153.811357 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -733.038496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.038496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.749339 (E_RNA) where: Base-Base interactions energy: -500.583 where: short stacking energy: -231.366 Base-Backbone interact. energy: -0.297 local terms energy: -232.870207 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -66.198 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: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -735.258856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.258856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.243254 (E_RNA) where: Base-Base interactions energy: -503.914 where: short stacking energy: -243.748 Base-Backbone interact. energy: -1.053 local terms energy: -231.277158 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -67.019 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -698.649632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.649632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.912331 (E_RNA) where: Base-Base interactions energy: -483.666 where: short stacking energy: -229.909 Base-Backbone interact. energy: -0.168 local terms energy: -215.079125 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -64.040 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -678.783045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.783045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.400753 (E_RNA) where: Base-Base interactions energy: -455.273 where: short stacking energy: -199.820 Base-Backbone interact. energy: -0.353 local terms energy: -223.774438 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -62.744 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: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -658.585284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.585284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.937037 (E_RNA) where: Base-Base interactions energy: -454.135 where: short stacking energy: -201.355 Base-Backbone interact. energy: -1.031 local terms energy: -203.771063 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -639.714477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.714477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.649214 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -195.424 Base-Backbone interact. energy: -0.138 local terms energy: -208.347046 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -613.110323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.110323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.031692 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -188.173 Base-Backbone interact. energy: -0.203 local terms energy: -193.833051 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -55.111 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -609.404990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.404990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.524719 (E_RNA) where: Base-Base interactions energy: -409.740 where: short stacking energy: -186.900 Base-Backbone interact. energy: -0.805 local terms energy: -199.980027 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -589.347480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.347480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.668406 (E_RNA) where: Base-Base interactions energy: -408.731 where: short stacking energy: -190.889 Base-Backbone interact. energy: -0.154 local terms energy: -182.782758 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -54.537 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -589.434321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.434321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.126068 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -180.749 Base-Backbone interact. energy: -0.305 local terms energy: -177.487900 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -41.775 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: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -743.149692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.149692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.363236 (E_RNA) where: Base-Base interactions energy: -513.529 where: short stacking energy: -245.664 Base-Backbone interact. energy: -0.014 local terms energy: -229.820666 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -69.202 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: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -714.765174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.765174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.936905 (E_RNA) where: Base-Base interactions energy: -495.272 where: short stacking energy: -237.751 Base-Backbone interact. energy: -1.259 local terms energy: -218.406630 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -66.045 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: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -698.327581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.327581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.886702 (E_RNA) where: Base-Base interactions energy: -489.515 where: short stacking energy: -227.115 Base-Backbone interact. energy: 3.860 local terms energy: -213.231563 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -61.897 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -678.754971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.754971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.098024 (E_RNA) where: Base-Base interactions energy: -456.136 where: short stacking energy: -209.705 Base-Backbone interact. energy: -0.080 local terms energy: -222.882032 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -648.001872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.001872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.531225 (E_RNA) where: Base-Base interactions energy: -444.775 where: short stacking energy: -194.093 Base-Backbone interact. energy: 1.853 local terms energy: -205.608878 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -59.333 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -639.756612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.756612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.292890 (E_RNA) where: Base-Base interactions energy: -447.446 where: short stacking energy: -201.780 Base-Backbone interact. energy: -0.070 local terms energy: -192.777258 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -605.794561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.794561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.682974 (E_RNA) where: Base-Base interactions energy: -426.136 where: short stacking energy: -187.544 Base-Backbone interact. energy: -0.421 local terms energy: -182.125364 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -606.250084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.250084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.815543 (E_RNA) where: Base-Base interactions energy: -440.386 where: short stacking energy: -200.721 Base-Backbone interact. energy: -0.332 local terms energy: -166.098204 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -618.266016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.266016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.097307 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -187.748 Base-Backbone interact. energy: -1.247 local terms energy: -193.945409 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -53.859 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: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -582.106607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.106607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.699205 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.044 local terms energy: -166.541622 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -43.455 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: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -734.737763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.737763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.031174 (E_RNA) where: Base-Base interactions energy: -498.677 where: short stacking energy: -244.208 Base-Backbone interact. energy: -0.166 local terms energy: -236.188953 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -68.989 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -712.032297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.032297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.551123 (E_RNA) where: Base-Base interactions energy: -475.103 where: short stacking energy: -217.903 Base-Backbone interact. energy: -1.925 local terms energy: -235.523316 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -64.637 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -710.342897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.342897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.884316 (E_RNA) where: Base-Base interactions energy: -483.083 where: short stacking energy: -232.110 Base-Backbone interact. energy: -0.920 local terms energy: -226.881078 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -67.255 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -691.758947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.758947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.380132 (E_RNA) where: Base-Base interactions energy: -478.244 where: short stacking energy: -222.723 Base-Backbone interact. energy: -0.040 local terms energy: -214.096098 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -660.191464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.191464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.444809 (E_RNA) where: Base-Base interactions energy: -457.096 where: short stacking energy: -201.239 Base-Backbone interact. energy: -0.148 local terms energy: -203.200818 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -642.641071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.641071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.512968 (E_RNA) where: Base-Base interactions energy: -444.760 where: short stacking energy: -194.261 Base-Backbone interact. energy: -1.525 local terms energy: -197.228450 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -58.420 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -627.455358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.455358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.990074 (E_RNA) where: Base-Base interactions energy: -446.226 where: short stacking energy: -198.861 Base-Backbone interact. energy: 1.157 local terms energy: -182.921660 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -614.457109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.457109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.394953 (E_RNA) where: Base-Base interactions energy: -424.772 where: short stacking energy: -189.573 Base-Backbone interact. energy: 0.154 local terms energy: -191.777384 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -57.492 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -578.498380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.498380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364883 (E_RNA) where: Base-Base interactions energy: -414.714 where: short stacking energy: -181.956 Base-Backbone interact. energy: 1.352 local terms energy: -166.002314 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -600.837854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.837854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.201320 (E_RNA) where: Base-Base interactions energy: -420.809 where: short stacking energy: -190.548 Base-Backbone interact. energy: -0.675 local terms energy: -179.717582 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -55.619 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -737.591204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.591204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.329370 (E_RNA) where: Base-Base interactions energy: -510.308 where: short stacking energy: -239.084 Base-Backbone interact. energy: -1.632 local terms energy: -226.389342 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -71.840 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -711.429707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.429707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.550668 (E_RNA) where: Base-Base interactions energy: -488.641 where: short stacking energy: -221.684 Base-Backbone interact. energy: -0.449 local terms energy: -222.460197 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -61.399 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -709.467774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.467774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.979805 (E_RNA) where: Base-Base interactions energy: -489.422 where: short stacking energy: -241.559 Base-Backbone interact. energy: -0.155 local terms energy: -220.402722 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -70.776 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -691.316910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.316910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.640688 (E_RNA) where: Base-Base interactions energy: -464.165 where: short stacking energy: -217.219 Base-Backbone interact. energy: -2.386 local terms energy: -225.089198 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -65.089 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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -665.513902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.513902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.777849 (E_RNA) where: Base-Base interactions energy: -457.232 where: short stacking energy: -198.438 Base-Backbone interact. energy: -0.126 local terms energy: -208.419805 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -657.300243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.300243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.414427 (E_RNA) where: Base-Base interactions energy: -452.397 where: short stacking energy: -204.852 Base-Backbone interact. energy: -0.401 local terms energy: -204.616807 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -59.669 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: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -620.760232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.760232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.222259 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -186.890 Base-Backbone interact. energy: 0.592 local terms energy: -190.611193 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -45.756 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: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -580.866502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.866502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.625094 (E_RNA) where: Base-Base interactions energy: -398.811 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.394 local terms energy: -182.420505 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -40.751 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: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -568.975185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.975185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.492612 (E_RNA) where: Base-Base interactions energy: -407.165 where: short stacking energy: -176.924 Base-Backbone interact. energy: -1.410 local terms energy: -160.917396 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -43.801 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: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -607.401549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.401549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.745254 (E_RNA) where: Base-Base interactions energy: -423.412 where: short stacking energy: -191.163 Base-Backbone interact. energy: -0.341 local terms energy: -183.992292 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -740.873759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.873759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.298520 (E_RNA) where: Base-Base interactions energy: -504.353 where: short stacking energy: -240.439 Base-Backbone interact. energy: -0.581 local terms energy: -236.364026 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -67.938 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: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -705.801951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.801951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.116750 (E_RNA) where: Base-Base interactions energy: -496.417 where: short stacking energy: -221.783 Base-Backbone interact. energy: -1.786 local terms energy: -207.914055 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -63.230 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: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -687.976733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.976733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.206411 (E_RNA) where: Base-Base interactions energy: -469.872 where: short stacking energy: -222.779 Base-Backbone interact. energy: -0.301 local terms energy: -218.033328 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -58.776 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: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -691.038663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.038663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.364579 (E_RNA) where: Base-Base interactions energy: -464.859 where: short stacking energy: -203.230 Base-Backbone interact. energy: -0.300 local terms energy: -226.205665 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -59.383 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -664.013672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.013672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.920930 (E_RNA) where: Base-Base interactions energy: -458.383 where: short stacking energy: -214.605 Base-Backbone interact. energy: -1.811 local terms energy: -204.726624 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -58.210 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -636.808227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.808227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.856637 (E_RNA) where: Base-Base interactions energy: -446.149 where: short stacking energy: -188.173 Base-Backbone interact. energy: -0.994 local terms energy: -189.712957 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -56.070 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -619.762558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.762558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.244687 (E_RNA) where: Base-Base interactions energy: -428.433 where: short stacking energy: -186.397 Base-Backbone interact. energy: -0.027 local terms energy: -191.784775 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.354 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: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -594.727580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.727580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.967953 (E_RNA) where: Base-Base interactions energy: -428.043 where: short stacking energy: -176.970 Base-Backbone interact. energy: -0.895 local terms energy: -166.029685 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -570.324706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.324706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.608519 (E_RNA) where: Base-Base interactions energy: -386.703 where: short stacking energy: -185.879 Base-Backbone interact. energy: -0.010 local terms energy: -184.896061 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -573.078541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.078541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.869999 (E_RNA) where: Base-Base interactions energy: -397.669 where: short stacking energy: -171.517 Base-Backbone interact. energy: 0.603 local terms energy: -176.803795 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -50.222 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: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -727.769199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.769199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.824627 (E_RNA) where: Base-Base interactions energy: -500.782 where: short stacking energy: -241.386 Base-Backbone interact. energy: -0.212 local terms energy: -226.830259 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -67.485 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: 291 Temperature: 0.950000 Total energy: -708.008208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.008208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.417618 (E_RNA) where: Base-Base interactions energy: -491.635 where: short stacking energy: -225.682 Base-Backbone interact. energy: -0.026 local terms energy: -216.755780 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -63.962 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -708.258549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.258549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.801961 (E_RNA) where: Base-Base interactions energy: -483.583 where: short stacking energy: -222.190 Base-Backbone interact. energy: 0.527 local terms energy: -225.746087 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -67.250 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -692.818552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.818552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.242665 (E_RNA) where: Base-Base interactions energy: -473.304 where: short stacking energy: -220.027 Base-Backbone interact. energy: 0.769 local terms energy: -220.707614 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -66.006 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -674.276115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.276115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.086816 (E_RNA) where: Base-Base interactions energy: -454.616 where: short stacking energy: -211.677 Base-Backbone interact. energy: -2.325 local terms energy: -218.146657 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -64.714 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -632.582412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.582412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.834844 (E_RNA) where: Base-Base interactions energy: -439.989 where: short stacking energy: -195.546 Base-Backbone interact. energy: -0.199 local terms energy: -192.646865 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -638.971108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.971108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.892495 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -203.565 Base-Backbone interact. energy: -0.467 local terms energy: -194.103761 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -57.508 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: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -601.602874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.602874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.911442 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -190.317 Base-Backbone interact. energy: -0.487 local terms energy: -182.008376 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -50.810 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: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -605.730003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.730003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.062231 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -175.462 Base-Backbone interact. energy: -0.534 local terms energy: -187.554918 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -550.130647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.130647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.823916 (E_RNA) where: Base-Base interactions energy: -401.745 where: short stacking energy: -163.267 Base-Backbone interact. energy: 1.079 local terms energy: -150.157553 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -43.074 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: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -738.118173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.118173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.353310 (E_RNA) where: Base-Base interactions energy: -503.896 where: short stacking energy: -233.910 Base-Backbone interact. energy: -1.103 local terms energy: -233.354548 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -67.320 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -708.144202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.144202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.549437 (E_RNA) where: Base-Base interactions energy: -483.416 where: short stacking energy: -225.598 Base-Backbone interact. energy: -0.458 local terms energy: -224.675213 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -693.896271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.896271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.370385 (E_RNA) where: Base-Base interactions energy: -485.846 where: short stacking energy: -227.701 Base-Backbone interact. energy: -0.422 local terms energy: -208.101883 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -61.155 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -668.862226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.862226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.152603 (E_RNA) where: Base-Base interactions energy: -462.426 where: short stacking energy: -208.705 Base-Backbone interact. energy: -1.255 local terms energy: -206.472392 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -60.256 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -657.724486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.724486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.925758 (E_RNA) where: Base-Base interactions energy: -457.989 where: short stacking energy: -209.293 Base-Backbone interact. energy: -0.700 local terms energy: -199.237114 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -56.827 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: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -631.368754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.368754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.036182 (E_RNA) where: Base-Base interactions energy: -428.910 where: short stacking energy: -197.399 Base-Backbone interact. energy: 0.231 local terms energy: -203.357090 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -647.210922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.210922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.770108 (E_RNA) where: Base-Base interactions energy: -445.226 where: short stacking energy: -200.309 Base-Backbone interact. energy: -0.660 local terms energy: -201.884342 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -61.433 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -612.520804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.520804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.038730 (E_RNA) where: Base-Base interactions energy: -422.212 where: short stacking energy: -176.809 Base-Backbone interact. energy: 0.666 local terms energy: -191.492980 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -574.542828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.542828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.910439 (E_RNA) where: Base-Base interactions energy: -391.555 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.202 local terms energy: -183.153450 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -594.770919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.770919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.101789 (E_RNA) where: Base-Base interactions energy: -413.858 where: short stacking energy: -178.034 Base-Backbone interact. energy: 1.993 local terms energy: -183.236286 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -50.529 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: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -736.923525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.923525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.226111 (E_RNA) where: Base-Base interactions energy: -498.742 where: short stacking energy: -231.793 Base-Backbone interact. energy: -1.036 local terms energy: -237.447522 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -68.861 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: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -711.630816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.630816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.215734 (E_RNA) where: Base-Base interactions energy: -488.039 where: short stacking energy: -218.871 Base-Backbone interact. energy: -1.317 local terms energy: -222.859602 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -62.243 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: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -681.296254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.296254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.508612 (E_RNA) where: Base-Base interactions energy: -466.766 where: short stacking energy: -219.698 Base-Backbone interact. energy: -0.494 local terms energy: -214.248429 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -56.575 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: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -670.743841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.743841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.917899 (E_RNA) where: Base-Base interactions energy: -455.235 where: short stacking energy: -192.955 Base-Backbone interact. energy: -0.063 local terms energy: -215.619797 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -59.603 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: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -671.333695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.333695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.660127 (E_RNA) where: Base-Base interactions energy: -475.112 where: short stacking energy: -215.661 Base-Backbone interact. energy: -0.121 local terms energy: -196.427120 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -59.387 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: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -637.429385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.429385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.609038 (E_RNA) where: Base-Base interactions energy: -438.112 where: short stacking energy: -187.883 Base-Backbone interact. energy: -0.770 local terms energy: -198.727553 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -54.272 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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -632.663003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.663003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.693147 (E_RNA) where: Base-Base interactions energy: -427.090 where: short stacking energy: -186.636 Base-Backbone interact. energy: 0.381 local terms energy: -206.983586 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -594.944380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.944380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.750160 (E_RNA) where: Base-Base interactions energy: -410.776 where: short stacking energy: -183.296 Base-Backbone interact. energy: -0.211 local terms energy: -185.763847 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -58.521 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -594.932409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.932409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.053850 (E_RNA) where: Base-Base interactions energy: -427.321 where: short stacking energy: -187.417 Base-Backbone interact. energy: 0.411 local terms energy: -168.143364 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -50.729 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -585.755643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.755643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.276421 (E_RNA) where: Base-Base interactions energy: -412.476 where: short stacking energy: -177.325 Base-Backbone interact. energy: 2.915 local terms energy: -176.715109 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -52.218 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: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -727.927957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.927957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.336972 (E_RNA) where: Base-Base interactions energy: -508.245 where: short stacking energy: -224.777 Base-Backbone interact. energy: -0.179 local terms energy: -219.912893 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -64.214 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: 294 Temperature: 0.950000 Total energy: -726.576280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.576280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.010435 (E_RNA) where: Base-Base interactions energy: -508.289 where: short stacking energy: -239.697 Base-Backbone interact. energy: 0.150 local terms energy: -218.871191 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -68.685 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: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -689.144275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.144275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.376006 (E_RNA) where: Base-Base interactions energy: -471.743 where: short stacking energy: -216.290 Base-Backbone interact. energy: -1.042 local terms energy: -216.590816 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -60.327 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: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -691.056497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.056497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.308844 (E_RNA) where: Base-Base interactions energy: -479.969 where: short stacking energy: -224.962 Base-Backbone interact. energy: -1.015 local terms energy: -210.324988 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -64.367 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -656.429513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.429513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.786095 (E_RNA) where: Base-Base interactions energy: -460.184 where: short stacking energy: -210.816 Base-Backbone interact. energy: -0.171 local terms energy: -196.430852 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -53.293 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: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -670.773874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.773874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.865690 (E_RNA) where: Base-Base interactions energy: -461.352 where: short stacking energy: -224.257 Base-Backbone interact. energy: 2.125 local terms energy: -211.639497 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -67.492 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -620.492730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.492730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.990235 (E_RNA) where: Base-Base interactions energy: -439.278 where: short stacking energy: -195.481 Base-Backbone interact. energy: 0.421 local terms energy: -182.133653 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -632.720554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.720554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.817021 (E_RNA) where: Base-Base interactions energy: -442.879 where: short stacking energy: -202.826 Base-Backbone interact. energy: 0.951 local terms energy: -190.889115 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -56.332 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: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -590.257544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.257544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.750509 (E_RNA) where: Base-Base interactions energy: -397.009 where: short stacking energy: -157.413 Base-Backbone interact. energy: 1.167 local terms energy: -194.907595 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -553.119331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.119331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.962863 (E_RNA) where: Base-Base interactions energy: -382.728 where: short stacking energy: -174.186 Base-Backbone interact. energy: -0.694 local terms energy: -171.540793 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -743.441192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.441192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.714149 (E_RNA) where: Base-Base interactions energy: -515.539 where: short stacking energy: -226.648 Base-Backbone interact. energy: -0.884 local terms energy: -227.291026 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -70.847 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -719.061762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.061762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.218415 (E_RNA) where: Base-Base interactions energy: -500.144 where: short stacking energy: -234.208 Base-Backbone interact. energy: -0.592 local terms energy: -218.482084 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -63.944 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: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -688.084748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.084748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.651952 (E_RNA) where: Base-Base interactions energy: -470.107 where: short stacking energy: -210.972 Base-Backbone interact. energy: 0.240 local terms energy: -218.784796 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -58.793 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -678.314910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.314910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.999632 (E_RNA) where: Base-Base interactions energy: -468.796 where: short stacking energy: -217.751 Base-Backbone interact. energy: -0.174 local terms energy: -210.029600 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -59.406 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -652.316408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.316408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.525756 (E_RNA) where: Base-Base interactions energy: -455.920 where: short stacking energy: -207.869 Base-Backbone interact. energy: -0.904 local terms energy: -195.701458 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -60.105 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -657.914844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.914844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.309400 (E_RNA) where: Base-Base interactions energy: -459.386 where: short stacking energy: -211.271 Base-Backbone interact. energy: -0.270 local terms energy: -198.653777 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -59.242 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -641.253838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.253838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.681177 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -200.232 Base-Backbone interact. energy: -0.754 local terms energy: -218.358638 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -59.908 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: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -612.697107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.697107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.371352 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -192.765 Base-Backbone interact. energy: -1.315 local terms energy: -186.348052 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -55.895 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: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -603.336552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.336552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.417714 (E_RNA) where: Base-Base interactions energy: -422.270 where: short stacking energy: -193.021 Base-Backbone interact. energy: -1.318 local terms energy: -180.829218 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -61.688 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: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -582.732742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.732742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.081359 (E_RNA) where: Base-Base interactions energy: -406.743 where: short stacking energy: -182.415 Base-Backbone interact. energy: 2.756 local terms energy: -180.094107 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -730.297982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.297982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.324137 (E_RNA) where: Base-Base interactions energy: -508.844 where: short stacking energy: -226.484 Base-Backbone interact. energy: -1.624 local terms energy: -219.857067 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -62.485 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -717.984953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.984953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.163868 (E_RNA) where: Base-Base interactions energy: -499.337 where: short stacking energy: -236.849 Base-Backbone interact. energy: 0.963 local terms energy: -219.790427 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -700.372399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.372399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.181554 (E_RNA) where: Base-Base interactions energy: -480.277 where: short stacking energy: -225.211 Base-Backbone interact. energy: -0.269 local terms energy: -220.635675 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -65.089 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -676.925925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.925925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.374263 (E_RNA) where: Base-Base interactions energy: -476.421 where: short stacking energy: -222.320 Base-Backbone interact. energy: 0.195 local terms energy: -201.148657 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -61.640 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -659.504748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.504748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.903881 (E_RNA) where: Base-Base interactions energy: -453.929 where: short stacking energy: -210.569 Base-Backbone interact. energy: -0.035 local terms energy: -205.940800 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -641.787984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.787984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.006991 (E_RNA) where: Base-Base interactions energy: -434.608 where: short stacking energy: -185.464 Base-Backbone interact. energy: -2.248 local terms energy: -205.151539 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -56.009 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: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -630.405384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.405384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.210867 (E_RNA) where: Base-Base interactions energy: -444.272 where: short stacking energy: -198.845 Base-Backbone interact. energy: -1.807 local terms energy: -185.131779 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -55.259 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -615.247329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.247329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.229947 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -184.317 Base-Backbone interact. energy: -1.301 local terms energy: -190.845570 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -583.711161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.711161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.268654 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -185.578 Base-Backbone interact. energy: -1.095 local terms energy: -171.924167 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -558.487681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.487681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.145981 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.095 local terms energy: -167.646940 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -730.603053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.603053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.959177 (E_RNA) where: Base-Base interactions energy: -511.866 where: short stacking energy: -229.440 Base-Backbone interact. energy: -0.111 local terms energy: -218.982206 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -63.865 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -709.738363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.738363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.103993 (E_RNA) where: Base-Base interactions energy: -485.142 where: short stacking energy: -229.423 Base-Backbone interact. energy: -0.985 local terms energy: -223.977220 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -65.202 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -717.165772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.165772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.383964 (E_RNA) where: Base-Base interactions energy: -489.880 where: short stacking energy: -230.549 Base-Backbone interact. energy: -0.289 local terms energy: -227.215395 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -67.515 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -667.234740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.234740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.877980 (E_RNA) where: Base-Base interactions energy: -452.001 where: short stacking energy: -204.875 Base-Backbone interact. energy: -0.849 local terms energy: -216.028150 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -63.479 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: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -663.945143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.945143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.735704 (E_RNA) where: Base-Base interactions energy: -471.709 where: short stacking energy: -211.289 Base-Backbone interact. energy: -0.459 local terms energy: -192.568039 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -55.099 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: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -658.336211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.336211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.853129 (E_RNA) where: Base-Base interactions energy: -464.570 where: short stacking energy: -211.097 Base-Backbone interact. energy: 1.785 local terms energy: -196.067944 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -60.178 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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -620.635062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.635062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.081780 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -187.484 Base-Backbone interact. energy: 2.174 local terms energy: -201.061095 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.021 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: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -618.936168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.936168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.685134 (E_RNA) where: Base-Base interactions energy: -430.852 where: short stacking energy: -183.499 Base-Backbone interact. energy: 1.286 local terms energy: -190.119258 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -608.217139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.217139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.404791 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -180.227 Base-Backbone interact. energy: -0.421 local terms energy: -190.276765 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -565.819683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.819683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707907 (E_RNA) where: Base-Base interactions energy: -397.259 where: short stacking energy: -177.979 Base-Backbone interact. energy: -0.143 local terms energy: -169.305625 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -39.561 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: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -732.013616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.013616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.220393 (E_RNA) where: Base-Base interactions energy: -507.164 where: short stacking energy: -238.933 Base-Backbone interact. energy: -0.237 local terms energy: -224.818949 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -61.590 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -698.656724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.656724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.121328 (E_RNA) where: Base-Base interactions energy: -470.376 where: short stacking energy: -214.306 Base-Backbone interact. energy: -0.013 local terms energy: -228.732107 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -64.379 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -680.905768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.905768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.262930 (E_RNA) where: Base-Base interactions energy: -469.449 where: short stacking energy: -219.094 Base-Backbone interact. energy: -0.889 local terms energy: -210.924219 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -64.433 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -690.338904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.338904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.833362 (E_RNA) where: Base-Base interactions energy: -464.098 where: short stacking energy: -199.640 Base-Backbone interact. energy: -0.383 local terms energy: -226.351951 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -64.854 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: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -656.219469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.219469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.393771 (E_RNA) where: Base-Base interactions energy: -464.673 where: short stacking energy: -203.963 Base-Backbone interact. energy: -0.339 local terms energy: -191.382019 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -63.201 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -676.330135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.330135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.740249 (E_RNA) where: Base-Base interactions energy: -465.790 where: short stacking energy: -203.409 Base-Backbone interact. energy: -0.335 local terms energy: -210.614776 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -58.618 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -637.285609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.285609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.000515 (E_RNA) where: Base-Base interactions energy: -443.442 where: short stacking energy: -209.017 Base-Backbone interact. energy: -0.256 local terms energy: -194.302382 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -57.856 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -581.531678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.531678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832607 (E_RNA) where: Base-Base interactions energy: -409.984 where: short stacking energy: -179.039 Base-Backbone interact. energy: 5.482 local terms energy: -177.330997 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -598.817236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.817236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.547570 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -179.858 Base-Backbone interact. energy: 0.787 local terms energy: -171.779591 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -47.223 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: 298 Temperature: 1.350000 Total energy: -595.629222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.629222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.446935 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -183.226 Base-Backbone interact. energy: -0.177 local terms energy: -171.694390 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -733.215231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.215231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.777289 (E_RNA) where: Base-Base interactions energy: -522.069 where: short stacking energy: -231.807 Base-Backbone interact. energy: 3.083 local terms energy: -214.791550 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -713.889379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.889379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.096843 (E_RNA) where: Base-Base interactions energy: -484.874 where: short stacking energy: -233.843 Base-Backbone interact. energy: -1.304 local terms energy: -227.918985 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -64.315 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -691.159717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.159717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.556648 (E_RNA) where: Base-Base interactions energy: -480.613 where: short stacking energy: -222.432 Base-Backbone interact. energy: -1.133 local terms energy: -209.810164 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -24.465 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -698.019897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.019897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.180208 (E_RNA) where: Base-Base interactions energy: -481.855 where: short stacking energy: -217.009 Base-Backbone interact. energy: -1.557 local terms energy: -214.768727 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -63.426 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: 299 Temperature: 1.100000 Total energy: -664.899759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.899759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.971990 (E_RNA) where: Base-Base interactions energy: -457.563 where: short stacking energy: -210.047 Base-Backbone interact. energy: -0.037 local terms energy: -208.371769 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -61.343 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: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -650.270997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.270997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.074179 (E_RNA) where: Base-Base interactions energy: -452.226 where: short stacking energy: -195.874 Base-Backbone interact. energy: -0.717 local terms energy: -198.130868 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -55.853 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -618.446706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.446706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.719514 (E_RNA) where: Base-Base interactions energy: -417.810 where: short stacking energy: -191.321 Base-Backbone interact. energy: -0.130 local terms energy: -201.779194 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -55.631 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -604.855648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.855648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.540548 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -197.034 Base-Backbone interact. energy: -0.224 local terms energy: -193.701495 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.957 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: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -587.799146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.799146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.217949 (E_RNA) where: Base-Base interactions energy: -398.263 where: short stacking energy: -177.410 Base-Backbone interact. energy: -0.049 local terms energy: -191.905849 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -581.605383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.605383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.387039 (E_RNA) where: Base-Base interactions energy: -411.390 where: short stacking energy: -172.872 Base-Backbone interact. energy: -0.612 local terms energy: -170.385325 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -47.686 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: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -740.868677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.868677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.970907 (E_RNA) where: Base-Base interactions energy: -502.174 where: short stacking energy: -243.883 Base-Backbone interact. energy: -0.405 local terms energy: -238.392338 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -725.176399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.176399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.229550 (E_RNA) where: Base-Base interactions energy: -497.410 where: short stacking energy: -226.261 Base-Backbone interact. energy: -0.454 local terms energy: -227.365326 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -63.033 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -703.104861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.104861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.413292 (E_RNA) where: Base-Base interactions energy: -473.945 where: short stacking energy: -216.767 Base-Backbone interact. energy: 0.303 local terms energy: -229.771570 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -65.201 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -678.642298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.642298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.559431 (E_RNA) where: Base-Base interactions energy: -465.235 where: short stacking energy: -221.054 Base-Backbone interact. energy: -1.075 local terms energy: -213.249588 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -60.932 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: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -669.078376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.078376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.644224 (E_RNA) where: Base-Base interactions energy: -460.590 where: short stacking energy: -213.055 Base-Backbone interact. energy: -0.045 local terms energy: -209.009059 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -57.598 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: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -628.425000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.425000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.019621 (E_RNA) where: Base-Base interactions energy: -437.967 where: short stacking energy: -192.856 Base-Backbone interact. energy: -0.047 local terms energy: -191.005876 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -53.030 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: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -617.914187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.914187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.100129 (E_RNA) where: Base-Base interactions energy: -430.518 where: short stacking energy: -187.335 Base-Backbone interact. energy: -1.177 local terms energy: -188.405066 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -624.460584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.460584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.921122 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -200.101 Base-Backbone interact. energy: -0.087 local terms energy: -195.991320 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.132 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: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -602.969553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.969553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.135541 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -197.724 Base-Backbone interact. energy: -0.142 local terms energy: -184.796284 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -584.082072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.615180 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -178.679 Base-Backbone interact. energy: -0.279 local terms energy: -174.918522 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -51.300 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: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -728.725870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.725870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.018937 (E_RNA) where: Base-Base interactions energy: -499.121 where: short stacking energy: -231.188 Base-Backbone interact. energy: -0.683 local terms energy: -229.214785 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -65.083 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -709.588908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.588908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.866562 (E_RNA) where: Base-Base interactions energy: -481.833 where: short stacking energy: -231.172 Base-Backbone interact. energy: 0.423 local terms energy: -228.455727 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -64.810 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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -700.990127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.990127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.180035 (E_RNA) where: Base-Base interactions energy: -485.472 where: short stacking energy: -217.978 Base-Backbone interact. energy: -0.230 local terms energy: -216.477389 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -66.635 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: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -685.876000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.876000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.390941 (E_RNA) where: Base-Base interactions energy: -455.365 where: short stacking energy: -200.888 Base-Backbone interact. energy: -1.401 local terms energy: -229.624339 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -59.452 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -672.663529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.663529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.001566 (E_RNA) where: Base-Base interactions energy: -468.348 where: short stacking energy: -218.828 Base-Backbone interact. energy: -0.556 local terms energy: -204.097419 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -62.097 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -649.931384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.931384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.014936 (E_RNA) where: Base-Base interactions energy: -457.412 where: short stacking energy: -216.551 Base-Backbone interact. energy: 0.479 local terms energy: -193.081303 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -59.855 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: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -613.828435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.828435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.164073 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -184.395 Base-Backbone interact. energy: -0.418 local terms energy: -184.290475 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -56.643 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -605.682241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.682241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.440139 (E_RNA) where: Base-Base interactions energy: -412.101 where: short stacking energy: -187.031 Base-Backbone interact. energy: -0.661 local terms energy: -193.678559 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -588.580285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.580285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.057695 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -186.348 Base-Backbone interact. energy: 1.877 local terms energy: -186.368094 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -591.319008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.319008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.555908 (E_RNA) where: Base-Base interactions energy: -416.302 where: short stacking energy: -168.006 Base-Backbone interact. energy: 0.128 local terms energy: -176.381356 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -732.546403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.546403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.724571 (E_RNA) where: Base-Base interactions energy: -503.539 where: short stacking energy: -224.985 Base-Backbone interact. energy: 0.290 local terms energy: -229.475534 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -61.103 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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -712.590746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.590746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.646370 (E_RNA) where: Base-Base interactions energy: -490.789 where: short stacking energy: -231.002 Base-Backbone interact. energy: -1.032 local terms energy: -220.825589 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -67.783 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: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -707.013606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.013606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.215561 (E_RNA) where: Base-Base interactions energy: -485.115 where: short stacking energy: -214.199 Base-Backbone interact. energy: -0.591 local terms energy: -221.510335 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -62.252 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: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -674.810953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.810953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.597932 (E_RNA) where: Base-Base interactions energy: -450.818 where: short stacking energy: -211.829 Base-Backbone interact. energy: -0.532 local terms energy: -224.248771 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -62.143 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: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -653.326479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.326479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.642588 (E_RNA) where: Base-Base interactions energy: -450.998 where: short stacking energy: -203.631 Base-Backbone interact. energy: 0.071 local terms energy: -202.716240 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -56.635 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: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -646.887734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.887734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.146776 (E_RNA) where: Base-Base interactions energy: -444.536 where: short stacking energy: -208.903 Base-Backbone interact. energy: -0.028 local terms energy: -202.582142 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -61.726 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: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -637.695108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.695108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.930716 (E_RNA) where: Base-Base interactions energy: -436.380 where: short stacking energy: -188.311 Base-Backbone interact. energy: -0.204 local terms energy: -201.347300 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -55.911 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: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -600.844922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.844922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.969223 (E_RNA) where: Base-Base interactions energy: -419.127 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.247 local terms energy: -184.595310 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -590.535463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.535463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.259194 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -174.884 Base-Backbone interact. energy: -0.115 local terms energy: -178.360198 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -57.801 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: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -568.615358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.615358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.820278 (E_RNA) where: Base-Base interactions energy: -395.007 where: short stacking energy: -176.119 Base-Backbone interact. energy: 0.740 local terms energy: -175.553828 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -47.056 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: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -730.743357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.743357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.934328 (E_RNA) where: Base-Base interactions energy: -500.754 where: short stacking energy: -230.700 Base-Backbone interact. energy: -0.479 local terms energy: -229.702024 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -62.525 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: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -715.562156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.562156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.968182 (E_RNA) where: Base-Base interactions energy: -491.220 where: short stacking energy: -230.304 Base-Backbone interact. energy: -0.241 local terms energy: -224.507418 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -65.201 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: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -685.436371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.436371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.088752 (E_RNA) where: Base-Base interactions energy: -476.456 where: short stacking energy: -219.075 Base-Backbone interact. energy: -0.737 local terms energy: -208.895866 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -58.825 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: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -686.765751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.765751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.705597 (E_RNA) where: Base-Base interactions energy: -467.953 where: short stacking energy: -214.674 Base-Backbone interact. energy: 1.665 local terms energy: -221.417683 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -64.314 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -658.339504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.339504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.714413 (E_RNA) where: Base-Base interactions energy: -470.397 where: short stacking energy: -210.458 Base-Backbone interact. energy: -0.171 local terms energy: -188.146391 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -56.075 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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -642.240516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.240516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.470282 (E_RNA) where: Base-Base interactions energy: -449.166 where: short stacking energy: -192.517 Base-Backbone interact. energy: -0.140 local terms energy: -194.164098 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -57.433 Dist. restrs. and SS energy: 1.230 (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: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -640.220113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.220113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.848884 (E_RNA) where: Base-Base interactions energy: -449.664 where: short stacking energy: -207.899 Base-Backbone interact. energy: -0.172 local terms energy: -191.012077 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -64.167 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -575.028963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.028963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.377280 (E_RNA) where: Base-Base interactions energy: -408.665 where: short stacking energy: -184.007 Base-Backbone interact. energy: -0.161 local terms energy: -166.551527 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -606.174277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.174277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.122539 (E_RNA) where: Base-Base interactions energy: -410.262 where: short stacking energy: -193.836 Base-Backbone interact. energy: -0.079 local terms energy: -196.782031 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -53.716 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -579.859086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.030157 (E_RNA) where: Base-Base interactions energy: -413.940 where: short stacking energy: -184.225 Base-Backbone interact. energy: -0.594 local terms energy: -166.496674 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -727.715859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.715859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.147338 (E_RNA) where: Base-Base interactions energy: -494.410 where: short stacking energy: -225.026 Base-Backbone interact. energy: -0.615 local terms energy: -233.122631 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -69.608 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: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -716.029651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.029651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.219628 (E_RNA) where: Base-Base interactions energy: -481.955 where: short stacking energy: -212.649 Base-Backbone interact. energy: -0.744 local terms energy: -233.520413 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -62.930 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: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -697.696852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.696852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.194772 (E_RNA) where: Base-Base interactions energy: -474.605 where: short stacking energy: -221.889 Base-Backbone interact. energy: -0.013 local terms energy: -223.577292 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -64.928 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -677.699462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.699462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.495830 (E_RNA) where: Base-Base interactions energy: -470.966 where: short stacking energy: -216.508 Base-Backbone interact. energy: -0.137 local terms energy: -207.393167 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -56.027 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -650.233898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.233898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.698657 (E_RNA) where: Base-Base interactions energy: -455.028 where: short stacking energy: -203.186 Base-Backbone interact. energy: -0.094 local terms energy: -195.576366 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -649.958905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.958905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.531173 (E_RNA) where: Base-Base interactions energy: -460.885 where: short stacking energy: -202.115 Base-Backbone interact. energy: -0.087 local terms energy: -189.558650 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -60.586 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: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -651.353743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.353743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.458924 (E_RNA) where: Base-Base interactions energy: -465.195 where: short stacking energy: -200.220 Base-Backbone interact. energy: 0.471 local terms energy: -186.735833 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -603.532806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.532806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.414326 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -191.715 Base-Backbone interact. energy: -0.896 local terms energy: -175.681832 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -50.816 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -608.979033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.979033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.301620 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -188.152 Base-Backbone interact. energy: -0.205 local terms energy: -187.757634 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -57.018 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -582.575819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.575819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.569444 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.598 local terms energy: -190.014768 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -53.696 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: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -724.980554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.980554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.527236 (E_RNA) where: Base-Base interactions energy: -504.070 where: short stacking energy: -228.528 Base-Backbone interact. energy: -0.699 local terms energy: -220.758065 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -713.471922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.471922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.597936 (E_RNA) where: Base-Base interactions energy: -488.399 where: short stacking energy: -221.493 Base-Backbone interact. energy: -1.019 local terms energy: -224.179771 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -61.653 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: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -691.373081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.373081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.722123 (E_RNA) where: Base-Base interactions energy: -469.826 where: short stacking energy: -215.208 Base-Backbone interact. energy: 0.952 local terms energy: -222.848109 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -62.727 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -685.280639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.280639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.571919 (E_RNA) where: Base-Base interactions energy: -473.283 where: short stacking energy: -223.631 Base-Backbone interact. energy: -0.039 local terms energy: -212.249744 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -60.602 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: 305 Temperature: 1.100000 Total energy: -663.818217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.818217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.592256 (E_RNA) where: Base-Base interactions energy: -455.402 where: short stacking energy: -218.099 Base-Backbone interact. energy: -0.118 local terms energy: -209.072988 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -59.147 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -646.730011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.730011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.145101 (E_RNA) where: Base-Base interactions energy: -449.391 where: short stacking energy: -192.454 Base-Backbone interact. energy: 0.649 local terms energy: -198.402888 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -66.102 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: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -652.559946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.559946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.989873 (E_RNA) where: Base-Base interactions energy: -459.407 where: short stacking energy: -209.757 Base-Backbone interact. energy: 0.927 local terms energy: -194.510129 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -51.508 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: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -602.452138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.452138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.930848 (E_RNA) where: Base-Base interactions energy: -425.756 where: short stacking energy: -186.710 Base-Backbone interact. energy: -0.202 local terms energy: -176.972654 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -54.068 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: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -537.354767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.354767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.054094 (E_RNA) where: Base-Base interactions energy: -381.644 where: short stacking energy: -156.675 Base-Backbone interact. energy: -1.875 local terms energy: -154.535499 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -39.874 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -589.025693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.452036 (E_RNA) where: Base-Base interactions energy: -403.844 where: short stacking energy: -173.676 Base-Backbone interact. energy: -0.477 local terms energy: -185.130676 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -728.414004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.414004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.521009 (E_RNA) where: Base-Base interactions energy: -501.649 where: short stacking energy: -233.319 Base-Backbone interact. energy: -0.002 local terms energy: -226.869534 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -709.513586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.513586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.652489 (E_RNA) where: Base-Base interactions energy: -489.978 where: short stacking energy: -221.257 Base-Backbone interact. energy: 0.138 local terms energy: -219.813039 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -699.449524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.449524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.906722 (E_RNA) where: Base-Base interactions energy: -478.909 where: short stacking energy: -220.891 Base-Backbone interact. energy: -1.050 local terms energy: -219.947481 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -62.519 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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -675.798723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.798723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.328682 (E_RNA) where: Base-Base interactions energy: -468.933 where: short stacking energy: -214.710 Base-Backbone interact. energy: -0.424 local terms energy: -206.972095 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -54.092 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: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -668.494639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.494639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.697527 (E_RNA) where: Base-Base interactions energy: -469.526 where: short stacking energy: -217.027 Base-Backbone interact. energy: -0.069 local terms energy: -199.102278 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -645.390661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.390661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.624892 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -194.863 Base-Backbone interact. energy: 1.864 local terms energy: -216.032255 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -614.243554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.243554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.104235 (E_RNA) where: Base-Base interactions energy: -411.598 where: short stacking energy: -180.840 Base-Backbone interact. energy: -0.044 local terms energy: -203.461564 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -55.052 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: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -625.523422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.523422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.466425 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -203.401 Base-Backbone interact. energy: -0.336 local terms energy: -196.519824 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -53.903 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: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -585.582142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.582142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.065185 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -182.900 Base-Backbone interact. energy: -0.510 local terms energy: -180.031661 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -543.744043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.744043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.694746 (E_RNA) where: Base-Base interactions energy: -387.328 where: short stacking energy: -163.434 Base-Backbone interact. energy: -1.453 local terms energy: -155.913796 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -727.130795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.130795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.467967 (E_RNA) where: Base-Base interactions energy: -514.145 where: short stacking energy: -223.178 Base-Backbone interact. energy: -0.713 local terms energy: -212.610046 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -60.582 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: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -704.792204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.792204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.106499 (E_RNA) where: Base-Base interactions energy: -487.328 where: short stacking energy: -226.659 Base-Backbone interact. energy: -0.070 local terms energy: -217.708816 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -61.303 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -709.518469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.518469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.968942 (E_RNA) where: Base-Base interactions energy: -477.626 where: short stacking energy: -223.457 Base-Backbone interact. energy: -0.317 local terms energy: -232.026084 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -686.868682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.868682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.592197 (E_RNA) where: Base-Base interactions energy: -472.396 where: short stacking energy: -219.096 Base-Backbone interact. energy: -0.135 local terms energy: -215.061575 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -64.679 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: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -664.921825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.921825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.506976 (E_RNA) where: Base-Base interactions energy: -458.855 where: short stacking energy: -205.126 Base-Backbone interact. energy: -0.181 local terms energy: -206.470469 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -60.288 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -653.321127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.321127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.618888 (E_RNA) where: Base-Base interactions energy: -453.868 where: short stacking energy: -205.848 Base-Backbone interact. energy: -0.104 local terms energy: -199.647177 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -62.969 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -618.552344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.552344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.828586 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -199.031 Base-Backbone interact. energy: -1.199 local terms energy: -198.287270 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -636.701634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.701634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.580145 (E_RNA) where: Base-Base interactions energy: -444.078 where: short stacking energy: -203.577 Base-Backbone interact. energy: -0.118 local terms energy: -193.384569 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -56.998 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -584.352099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.352099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.744546 (E_RNA) where: Base-Base interactions energy: -421.733 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.164 local terms energy: -162.846951 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -42.044 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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -546.371078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.371078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.978740 (E_RNA) where: Base-Base interactions energy: -391.532 where: short stacking energy: -165.437 Base-Backbone interact. energy: 0.361 local terms energy: -156.807723 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -725.765181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.765181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.210966 (E_RNA) where: Base-Base interactions energy: -495.856 where: short stacking energy: -225.560 Base-Backbone interact. energy: -1.145 local terms energy: -229.210854 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -60.450 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -712.232119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.232119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.890526 (E_RNA) where: Base-Base interactions energy: -492.808 where: short stacking energy: -223.461 Base-Backbone interact. energy: -0.587 local terms energy: -219.495824 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -63.078 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: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -686.657190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.657190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.989285 (E_RNA) where: Base-Base interactions energy: -477.988 where: short stacking energy: -212.966 Base-Backbone interact. energy: -0.113 local terms energy: -208.887553 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -62.799 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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -689.039138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.039138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.424273 (E_RNA) where: Base-Base interactions energy: -470.856 where: short stacking energy: -223.276 Base-Backbone interact. energy: 0.752 local terms energy: -219.320605 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -62.898 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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -662.383196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.383196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.852994 (E_RNA) where: Base-Base interactions energy: -459.918 where: short stacking energy: -213.507 Base-Backbone interact. energy: -0.175 local terms energy: -202.760095 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -56.322 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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -630.843002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.843002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.117155 (E_RNA) where: Base-Base interactions energy: -432.074 where: short stacking energy: -205.089 Base-Backbone interact. energy: -0.879 local terms energy: -198.163680 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -59.244 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: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -637.565310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.565310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.797968 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -190.913 Base-Backbone interact. energy: -0.413 local terms energy: -198.481382 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -626.530620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.530620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.191980 (E_RNA) where: Base-Base interactions energy: -443.557 where: short stacking energy: -204.210 Base-Backbone interact. energy: -0.854 local terms energy: -182.781055 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -54.087 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -593.234177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.234177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.563264 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -180.728 Base-Backbone interact. energy: 0.627 local terms energy: -182.975518 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -44.712 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: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -516.338040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.338040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.965005 (E_RNA) where: Base-Base interactions energy: -365.653 where: short stacking energy: -158.092 Base-Backbone interact. energy: 2.016 local terms energy: -153.328167 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -36.148 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: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -727.916417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.916417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.183217 (E_RNA) where: Base-Base interactions energy: -502.895 where: short stacking energy: -214.424 Base-Backbone interact. energy: -0.186 local terms energy: -225.102288 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -60.603 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -709.310648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.310648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.845039 (E_RNA) where: Base-Base interactions energy: -487.064 where: short stacking energy: -226.161 Base-Backbone interact. energy: -1.288 local terms energy: -221.493840 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -69.148 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: 309 Temperature: 1.000000 Total energy: -683.676372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.676372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.488258 (E_RNA) where: Base-Base interactions energy: -476.817 where: short stacking energy: -213.767 Base-Backbone interact. energy: -0.652 local terms energy: -207.019262 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -61.482 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: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -692.571343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.571343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.136998 (E_RNA) where: Base-Base interactions energy: -480.695 where: short stacking energy: -212.088 Base-Backbone interact. energy: -0.592 local terms energy: -211.850696 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -669.436591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.436591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.638895 (E_RNA) where: Base-Base interactions energy: -462.801 where: short stacking energy: -197.590 Base-Backbone interact. energy: 1.522 local terms energy: -208.360305 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -60.606 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -657.385697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.385697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.255582 (E_RNA) where: Base-Base interactions energy: -460.913 where: short stacking energy: -208.747 Base-Backbone interact. energy: -0.088 local terms energy: -197.254668 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -631.542273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.542273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.204628 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -208.877 Base-Backbone interact. energy: 1.211 local terms energy: -192.401564 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -53.090 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -621.183856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.183856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.444925 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -179.447 Base-Backbone interact. energy: 0.213 local terms energy: -188.575596 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -584.148606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462032 (E_RNA) where: Base-Base interactions energy: -404.040 where: short stacking energy: -177.473 Base-Backbone interact. energy: -0.649 local terms energy: -179.773510 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -516.488347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.488347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.873804 (E_RNA) where: Base-Base interactions energy: -350.007 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.343 local terms energy: -167.523895 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -37.996 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: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -738.823062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.823062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.080769 (E_RNA) where: Base-Base interactions energy: -522.648 where: short stacking energy: -230.238 Base-Backbone interact. energy: -0.175 local terms energy: -216.258204 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -61.350 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -718.393525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.393525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.033718 (E_RNA) where: Base-Base interactions energy: -494.977 where: short stacking energy: -231.253 Base-Backbone interact. energy: -0.228 local terms energy: -223.828408 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -698.224356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.224356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.810856 (E_RNA) where: Base-Base interactions energy: -469.584 where: short stacking energy: -218.217 Base-Backbone interact. energy: 1.168 local terms energy: -230.394507 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -64.847 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -681.787843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.787843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.925378 (E_RNA) where: Base-Base interactions energy: -462.900 where: short stacking energy: -204.177 Base-Backbone interact. energy: -0.242 local terms energy: -218.784051 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -58.945 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -657.021129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.021129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.126375 (E_RNA) where: Base-Base interactions energy: -453.426 where: short stacking energy: -198.214 Base-Backbone interact. energy: -0.655 local terms energy: -203.045910 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -64.259 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: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -643.921219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.921219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.359144 (E_RNA) where: Base-Base interactions energy: -444.730 where: short stacking energy: -194.499 Base-Backbone interact. energy: -2.026 local terms energy: -197.602705 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -640.575085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.575085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.100477 (E_RNA) where: Base-Base interactions energy: -446.396 where: short stacking energy: -197.256 Base-Backbone interact. energy: 0.234 local terms energy: -194.939262 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -61.816 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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -619.447758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.447758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.587595 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -187.655 Base-Backbone interact. energy: -0.192 local terms energy: -198.756680 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -57.096 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: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -597.557686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.911033 (E_RNA) where: Base-Base interactions energy: -407.819 where: short stacking energy: -178.064 Base-Backbone interact. energy: -0.659 local terms energy: -189.432256 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -58.071 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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -521.199270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.199270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.669495 (E_RNA) where: Base-Base interactions energy: -366.826 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.347 local terms energy: -159.496236 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -735.384672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.384672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.533711 (E_RNA) where: Base-Base interactions energy: -508.207 where: short stacking energy: -222.488 Base-Backbone interact. energy: -0.078 local terms energy: -227.248291 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -61.660 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: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -704.573432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.573432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.675975 (E_RNA) where: Base-Base interactions energy: -479.575 where: short stacking energy: -222.155 Base-Backbone interact. energy: 2.056 local terms energy: -227.157069 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -65.812 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -695.106678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.106678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.676462 (E_RNA) where: Base-Base interactions energy: -469.593 where: short stacking energy: -216.614 Base-Backbone interact. energy: -1.026 local terms energy: -225.058037 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -59.486 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: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -660.303576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.303576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.546794 (E_RNA) where: Base-Base interactions energy: -459.123 where: short stacking energy: -210.599 Base-Backbone interact. energy: 0.107 local terms energy: -201.530714 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -52.724 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -668.255076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.255076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.754332 (E_RNA) where: Base-Base interactions energy: -456.239 where: short stacking energy: -204.357 Base-Backbone interact. energy: -0.035 local terms energy: -212.481112 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -59.030 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: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -664.781830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.781830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.097109 (E_RNA) where: Base-Base interactions energy: -448.030 where: short stacking energy: -206.909 Base-Backbone interact. energy: -0.525 local terms energy: -216.542411 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -57.315 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: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -618.777684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.777684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.053427 (E_RNA) where: Base-Base interactions energy: -423.122 where: short stacking energy: -185.243 Base-Backbone interact. energy: -0.265 local terms energy: -195.665687 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -57.160 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -629.563749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.563749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.025491 (E_RNA) where: Base-Base interactions energy: -435.736 where: short stacking energy: -183.438 Base-Backbone interact. energy: -0.198 local terms energy: -194.090800 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -52.352 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: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -603.731937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.731937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.388675 (E_RNA) where: Base-Base interactions energy: -410.311 where: short stacking energy: -175.141 Base-Backbone interact. energy: -0.203 local terms energy: -193.874569 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -538.595916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.595916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.491777 (E_RNA) where: Base-Base interactions energy: -372.794 where: short stacking energy: -147.968 Base-Backbone interact. energy: 0.094 local terms energy: -166.791691 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -30.958 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -746.155533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.155533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.239239 (E_RNA) where: Base-Base interactions energy: -508.711 where: short stacking energy: -216.246 Base-Backbone interact. energy: -1.638 local terms energy: -235.890421 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -60.397 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: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -702.433235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.433235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.356077 (E_RNA) where: Base-Base interactions energy: -487.776 where: short stacking energy: -226.278 Base-Backbone interact. energy: 1.588 local terms energy: -217.168617 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -66.913 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: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -689.751328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.751328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.908779 (E_RNA) where: Base-Base interactions energy: -474.981 where: short stacking energy: -219.181 Base-Backbone interact. energy: -0.571 local terms energy: -214.356504 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -60.877 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: 312 Temperature: 1.050000 Total energy: -668.464978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.464978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.563483 (E_RNA) where: Base-Base interactions energy: -462.074 where: short stacking energy: -205.076 Base-Backbone interact. energy: -1.408 local terms energy: -205.081349 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -59.415 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: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -673.327795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.327795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.163543 (E_RNA) where: Base-Base interactions energy: -450.613 where: short stacking energy: -209.490 Base-Backbone interact. energy: -0.302 local terms energy: -223.248693 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -59.312 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: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -651.432130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.432130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.215499 (E_RNA) where: Base-Base interactions energy: -442.801 where: short stacking energy: -206.406 Base-Backbone interact. energy: -0.215 local terms energy: -209.199688 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -63.912 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: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -630.305497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.305497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.654815 (E_RNA) where: Base-Base interactions energy: -446.986 where: short stacking energy: -190.818 Base-Backbone interact. energy: 0.522 local terms energy: -184.191390 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -593.448451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.448451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.022843 (E_RNA) where: Base-Base interactions energy: -413.697 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.264 local terms energy: -180.061874 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -538.069087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.069087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.408077 (E_RNA) where: Base-Base interactions energy: -367.619 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.670 local terms energy: -173.119486 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -569.157476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.780260 (E_RNA) where: Base-Base interactions energy: -393.475 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.248 local terms energy: -176.057988 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -745.059684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.059684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.388747 (E_RNA) where: Base-Base interactions energy: -524.532 where: short stacking energy: -228.629 Base-Backbone interact. energy: 0.572 local terms energy: -221.428304 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -68.870 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: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -715.090536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.090536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.196697 (E_RNA) where: Base-Base interactions energy: -503.381 where: short stacking energy: -228.076 Base-Backbone interact. energy: -0.018 local terms energy: -211.797928 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -64.483 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: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -698.125276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.125276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.436317 (E_RNA) where: Base-Base interactions energy: -483.883 where: short stacking energy: -224.909 Base-Backbone interact. energy: 1.151 local terms energy: -215.704859 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -61.340 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: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -678.955353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.955353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.370444 (E_RNA) where: Base-Base interactions energy: -455.989 where: short stacking energy: -212.302 Base-Backbone interact. energy: -0.936 local terms energy: -222.445108 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -675.393613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.393613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.011658 (E_RNA) where: Base-Base interactions energy: -463.518 where: short stacking energy: -224.660 Base-Backbone interact. energy: 0.312 local terms energy: -212.805560 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -57.124 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: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -667.491242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.491242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.579605 (E_RNA) where: Base-Base interactions energy: -469.402 where: short stacking energy: -206.608 Base-Backbone interact. energy: 1.904 local terms energy: -200.081560 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -65.558 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -627.022999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.022999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.573661 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -191.426 Base-Backbone interact. energy: 0.411 local terms energy: -206.484149 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -54.168 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -609.026870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.026870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.087523 (E_RNA) where: Base-Base interactions energy: -412.985 where: short stacking energy: -178.816 Base-Backbone interact. energy: -0.036 local terms energy: -197.067062 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -555.228165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.228165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.651356 (E_RNA) where: Base-Base interactions energy: -389.263 where: short stacking energy: -163.513 Base-Backbone interact. energy: 0.465 local terms energy: -168.853536 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -551.504077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.504077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.942621 (E_RNA) where: Base-Base interactions energy: -388.361 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.820 local terms energy: -163.761851 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -719.898492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.898492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.118480 (E_RNA) where: Base-Base interactions energy: -492.226 where: short stacking energy: -233.301 Base-Backbone interact. energy: -0.104 local terms energy: -227.788016 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -64.119 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -722.931881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.931881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.132251 (E_RNA) where: Base-Base interactions energy: -503.069 where: short stacking energy: -213.492 Base-Backbone interact. energy: -0.122 local terms energy: -219.941270 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -57.789 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -711.740699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.740699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.279112 (E_RNA) where: Base-Base interactions energy: -479.168 where: short stacking energy: -229.550 Base-Backbone interact. energy: -0.005 local terms energy: -233.106334 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -68.079 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -690.831931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.831931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.165254 (E_RNA) where: Base-Base interactions energy: -478.797 where: short stacking energy: -227.390 Base-Backbone interact. energy: -0.028 local terms energy: -212.340555 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -64.605 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: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -679.193706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.193706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.268232 (E_RNA) where: Base-Base interactions energy: -472.702 where: short stacking energy: -215.061 Base-Backbone interact. energy: -0.784 local terms energy: -205.781966 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -59.796 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -644.410223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.410223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.099075 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -194.222 Base-Backbone interact. energy: -0.341 local terms energy: -210.048662 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -58.157 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -615.625609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.625609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.120908 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -189.165 Base-Backbone interact. energy: -0.672 local terms energy: -185.043447 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -51.665 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: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -603.412247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.412247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.210721 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -172.505 Base-Backbone interact. energy: 0.547 local terms energy: -185.118226 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -579.963499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.963499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413130 (E_RNA) where: Base-Base interactions energy: -389.587 where: short stacking energy: -155.235 Base-Backbone interact. energy: 0.009 local terms energy: -190.835177 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -44.891 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: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -566.545829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.545829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403864 (E_RNA) where: Base-Base interactions energy: -385.290 where: short stacking energy: -176.509 Base-Backbone interact. energy: -1.777 local terms energy: -181.336044 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -741.858394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.858394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.131927 (E_RNA) where: Base-Base interactions energy: -504.672 where: short stacking energy: -237.522 Base-Backbone interact. energy: -0.782 local terms energy: -236.677858 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -63.578 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: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -720.438231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.438231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.967908 (E_RNA) where: Base-Base interactions energy: -502.053 where: short stacking energy: -225.151 Base-Backbone interact. energy: -0.829 local terms energy: -218.085470 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -60.074 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -721.988061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.988061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.207005 (E_RNA) where: Base-Base interactions energy: -488.880 where: short stacking energy: -226.518 Base-Backbone interact. energy: -0.022 local terms energy: -233.305364 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -68.968 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: 315 Temperature: 1.050000 Total energy: -699.148635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.148635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.839507 (E_RNA) where: Base-Base interactions energy: -478.915 where: short stacking energy: -226.895 Base-Backbone interact. energy: -0.151 local terms energy: -220.773880 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -677.398576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.398576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.779401 (E_RNA) where: Base-Base interactions energy: -462.487 where: short stacking energy: -220.356 Base-Backbone interact. energy: -1.786 local terms energy: -213.506644 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -650.063231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.063231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.461666 (E_RNA) where: Base-Base interactions energy: -446.790 where: short stacking energy: -198.356 Base-Backbone interact. energy: -0.012 local terms energy: -203.659229 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -57.679 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: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -606.687957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.687957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.097247 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -177.717 Base-Backbone interact. energy: -0.074 local terms energy: -182.167398 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -51.311 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -582.726703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.726703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.586039 (E_RNA) where: Base-Base interactions energy: -388.637 where: short stacking energy: -161.409 Base-Backbone interact. energy: -1.244 local terms energy: -193.704863 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -47.441 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: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -585.671655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.671655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.135566 (E_RNA) where: Base-Base interactions energy: -411.157 where: short stacking energy: -176.910 Base-Backbone interact. energy: -0.179 local terms energy: -174.799850 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -39.578 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: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -547.020897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.020897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.885388 (E_RNA) where: Base-Base interactions energy: -391.210 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.194 local terms energy: -158.481066 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -721.142600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.142600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.860189 (E_RNA) where: Base-Base interactions energy: -497.815 where: short stacking energy: -223.362 Base-Backbone interact. energy: 0.365 local terms energy: -224.410410 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -60.627 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -715.849560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.849560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.260298 (E_RNA) where: Base-Base interactions energy: -495.823 where: short stacking energy: -228.158 Base-Backbone interact. energy: 0.229 local terms energy: -220.665472 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -66.327 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -691.059121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.059121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.349449 (E_RNA) where: Base-Base interactions energy: -473.407 where: short stacking energy: -211.666 Base-Backbone interact. energy: -0.014 local terms energy: -217.928471 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -668.228144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.228144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.718418 (E_RNA) where: Base-Base interactions energy: -451.308 where: short stacking energy: -203.889 Base-Backbone interact. energy: -0.361 local terms energy: -217.049457 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -58.605 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -656.571129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.571129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.189397 (E_RNA) where: Base-Base interactions energy: -452.959 where: short stacking energy: -205.991 Base-Backbone interact. energy: -0.172 local terms energy: -204.057619 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -61.268 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: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -648.550581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.550581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.041140 (E_RNA) where: Base-Base interactions energy: -464.488 where: short stacking energy: -211.617 Base-Backbone interact. energy: -0.836 local terms energy: -183.716842 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -608.072477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.072477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.849094 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -181.868 Base-Backbone interact. energy: 1.014 local terms energy: -195.844496 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -577.551840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.551840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.712486 (E_RNA) where: Base-Base interactions energy: -393.650 where: short stacking energy: -185.024 Base-Backbone interact. energy: 0.887 local terms energy: -185.949583 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -577.705253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.705253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.195006 (E_RNA) where: Base-Base interactions energy: -402.929 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.629 local terms energy: -174.636692 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -44.995 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: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -553.581396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.581396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.100201 (E_RNA) where: Base-Base interactions energy: -385.120 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.440 local terms energy: -168.540511 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -37.977 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: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -731.135008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.135008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.391556 (E_RNA) where: Base-Base interactions energy: -502.868 where: short stacking energy: -213.497 Base-Backbone interact. energy: -0.715 local terms energy: -227.808655 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -64.757 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -715.509089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.509089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.022213 (E_RNA) where: Base-Base interactions energy: -493.195 where: short stacking energy: -228.216 Base-Backbone interact. energy: -0.075 local terms energy: -222.752312 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -688.821577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.821577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.064544 (E_RNA) where: Base-Base interactions energy: -474.089 where: short stacking energy: -224.051 Base-Backbone interact. energy: -0.607 local terms energy: -214.368554 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -62.713 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -675.223689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.223689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.914691 (E_RNA) where: Base-Base interactions energy: -467.061 where: short stacking energy: -211.492 Base-Backbone interact. energy: 0.255 local terms energy: -209.108578 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -63.077 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -673.584386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.584386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.103665 (E_RNA) where: Base-Base interactions energy: -472.525 where: short stacking energy: -212.420 Base-Backbone interact. energy: 1.569 local terms energy: -203.147809 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -646.874376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.874376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.274566 (E_RNA) where: Base-Base interactions energy: -457.842 where: short stacking energy: -203.595 Base-Backbone interact. energy: -1.495 local terms energy: -187.936855 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -634.002986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.002986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.762474 (E_RNA) where: Base-Base interactions energy: -436.603 where: short stacking energy: -184.706 Base-Backbone interact. energy: -1.179 local terms energy: -196.980335 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -56.967 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -597.563995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.563995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.443717 (E_RNA) where: Base-Base interactions energy: -406.094 where: short stacking energy: -178.644 Base-Backbone interact. energy: -0.485 local terms energy: -191.864415 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -51.063 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -592.537928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.537928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.971013 (E_RNA) where: Base-Base interactions energy: -409.835 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.065 local terms energy: -183.070861 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -54.765 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: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -562.879970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.879970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.929644 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.027 local terms energy: -165.036851 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -43.700 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: 318 Temperature: 0.900000 Total energy: -723.658762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.658762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.824040 (E_RNA) where: Base-Base interactions energy: -498.277 where: short stacking energy: -228.322 Base-Backbone interact. energy: 0.027 local terms energy: -225.574205 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -63.653 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: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -716.451376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.451376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.995744 (E_RNA) where: Base-Base interactions energy: -494.795 where: short stacking energy: -213.939 Base-Backbone interact. energy: -0.104 local terms energy: -222.096280 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -54.818 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -697.863706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.863706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.011790 (E_RNA) where: Base-Base interactions energy: -485.998 where: short stacking energy: -224.606 Base-Backbone interact. energy: -0.238 local terms energy: -211.775708 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -62.405 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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -685.627444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.627444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.781465 (E_RNA) where: Base-Base interactions energy: -478.693 where: short stacking energy: -226.484 Base-Backbone interact. energy: -0.707 local terms energy: -206.382126 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -65.793 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: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -668.184555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.184555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.467372 (E_RNA) where: Base-Base interactions energy: -454.470 where: short stacking energy: -188.129 Base-Backbone interact. energy: -2.789 local terms energy: -211.207673 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -649.735072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.735072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.457472 (E_RNA) where: Base-Base interactions energy: -450.192 where: short stacking energy: -206.589 Base-Backbone interact. energy: -0.511 local terms energy: -199.753725 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -54.889 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -609.240125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.240125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.246943 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -188.900 Base-Backbone interact. energy: -0.061 local terms energy: -192.709782 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -615.945529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.945529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.465663 (E_RNA) where: Base-Base interactions energy: -442.451 where: short stacking energy: -194.041 Base-Backbone interact. energy: 0.495 local terms energy: -174.509783 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -574.560671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.560671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.460079 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -187.105 Base-Backbone interact. energy: -0.438 local terms energy: -180.762647 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -53.555 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: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -560.627947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.627947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.270973 (E_RNA) where: Base-Base interactions energy: -392.433 where: short stacking energy: -165.687 Base-Backbone interact. energy: 1.349 local terms energy: -170.187169 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -44.849 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: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -741.580327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.580327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.886990 (E_RNA) where: Base-Base interactions energy: -507.451 where: short stacking energy: -234.961 Base-Backbone interact. energy: -0.593 local terms energy: -233.842905 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -62.699 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: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -722.293800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.293800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.638233 (E_RNA) where: Base-Base interactions energy: -507.434 where: short stacking energy: -232.152 Base-Backbone interact. energy: -1.261 local terms energy: -213.943048 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -65.147 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: 319 Temperature: 1.000000 Total energy: -687.778616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.778616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.114434 (E_RNA) where: Base-Base interactions energy: -468.978 where: short stacking energy: -223.277 Base-Backbone interact. energy: -0.298 local terms energy: -219.837825 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -62.516 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -693.471654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.471654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.667818 (E_RNA) where: Base-Base interactions energy: -469.293 where: short stacking energy: -213.260 Base-Backbone interact. energy: -1.318 local terms energy: -223.057020 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -667.360256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.360256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.449344 (E_RNA) where: Base-Base interactions energy: -459.484 where: short stacking energy: -218.409 Base-Backbone interact. energy: 0.209 local terms energy: -208.174792 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -57.875 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: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -652.339039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.339039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.663725 (E_RNA) where: Base-Base interactions energy: -455.525 where: short stacking energy: -195.586 Base-Backbone interact. energy: 0.022 local terms energy: -197.160336 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -59.088 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -629.247223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.247223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.387887 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -190.946 Base-Backbone interact. energy: -0.279 local terms energy: -197.456145 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -610.587550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.587550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.760842 (E_RNA) where: Base-Base interactions energy: -403.587 where: short stacking energy: -183.047 Base-Backbone interact. energy: -0.426 local terms energy: -208.748207 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -53.199 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -577.069705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.069705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.724458 (E_RNA) where: Base-Base interactions energy: -400.429 where: short stacking energy: -177.348 Base-Backbone interact. energy: 0.944 local terms energy: -178.238994 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.629 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: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -565.598627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.598627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.239475 (E_RNA) where: Base-Base interactions energy: -389.947 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.354 local terms energy: -176.937830 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -730.002231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.002231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.606641 (E_RNA) where: Base-Base interactions energy: -518.752 where: short stacking energy: -223.972 Base-Backbone interact. energy: -0.300 local terms energy: -211.554679 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -56.379 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -715.790982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.790982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.961417 (E_RNA) where: Base-Base interactions energy: -493.166 where: short stacking energy: -231.764 Base-Backbone interact. energy: -0.157 local terms energy: -222.638179 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -65.411 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: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -709.809237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.809237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.394569 (E_RNA) where: Base-Base interactions energy: -488.647 where: short stacking energy: -222.637 Base-Backbone interact. energy: -0.535 local terms energy: -221.212671 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -69.132 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: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -685.247424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.247424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.804829 (E_RNA) where: Base-Base interactions energy: -483.456 where: short stacking energy: -229.878 Base-Backbone interact. energy: -0.321 local terms energy: -202.028004 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -67.773 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -661.441595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.441595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.385521 (E_RNA) where: Base-Base interactions energy: -461.434 where: short stacking energy: -211.217 Base-Backbone interact. energy: -0.163 local terms energy: -200.789121 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -661.208128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.208128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.501583 (E_RNA) where: Base-Base interactions energy: -453.267 where: short stacking energy: -201.911 Base-Backbone interact. energy: -0.078 local terms energy: -208.156064 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -59.004 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: 320 Temperature: 1.200000 Total energy: -614.913495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.913495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.143407 (E_RNA) where: Base-Base interactions energy: -434.190 where: short stacking energy: -199.408 Base-Backbone interact. energy: -0.054 local terms energy: -181.898886 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -601.571414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.571414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.331919 (E_RNA) where: Base-Base interactions energy: -406.028 where: short stacking energy: -179.917 Base-Backbone interact. energy: -0.858 local terms energy: -195.445228 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -53.078 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: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -614.646383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.646383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.183044 (E_RNA) where: Base-Base interactions energy: -422.249 where: short stacking energy: -193.431 Base-Backbone interact. energy: -0.124 local terms energy: -193.810350 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -60.118 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -540.178076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.178076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.368901 (E_RNA) where: Base-Base interactions energy: -372.631 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.107 local terms energy: -168.631561 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -732.897286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.897286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.117671 (E_RNA) where: Base-Base interactions energy: -510.956 where: short stacking energy: -230.495 Base-Backbone interact. energy: -0.354 local terms energy: -221.807614 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -724.093441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.093441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.009145 (E_RNA) where: Base-Base interactions energy: -499.113 where: short stacking energy: -234.219 Base-Backbone interact. energy: -0.226 local terms energy: -225.670793 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -67.200 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: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -708.500068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.500068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.551061 (E_RNA) where: Base-Base interactions energy: -486.358 where: short stacking energy: -220.361 Base-Backbone interact. energy: -1.239 local terms energy: -220.953923 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -63.061 Dist. restrs. and SS energy: 0.051 (S_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: 321 Temperature: 1.050000 Total energy: -687.098678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.098678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.605113 (E_RNA) where: Base-Base interactions energy: -471.072 where: short stacking energy: -211.369 Base-Backbone interact. energy: -0.555 local terms energy: -215.977895 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -682.925001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.925001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.635746 (E_RNA) where: Base-Base interactions energy: -471.392 where: short stacking energy: -212.909 Base-Backbone interact. energy: -0.673 local terms energy: -211.570845 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -61.934 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -649.350272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.350272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.299794 (E_RNA) where: Base-Base interactions energy: -443.446 where: short stacking energy: -207.253 Base-Backbone interact. energy: -0.544 local terms energy: -206.310066 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -58.054 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -628.390506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.390506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.295596 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -183.287 Base-Backbone interact. energy: -0.106 local terms energy: -206.021921 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -53.843 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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -609.147376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.147376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.995694 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -191.741 Base-Backbone interact. energy: -1.931 local terms energy: -182.320436 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -50.623 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: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -607.494943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.494943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.901636 (E_RNA) where: Base-Base interactions energy: -421.834 where: short stacking energy: -184.592 Base-Backbone interact. energy: -0.399 local terms energy: -185.668667 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -47.361 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: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -561.891189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.891189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.622966 (E_RNA) where: Base-Base interactions energy: -395.297 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.420 local terms energy: -170.905773 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -737.735933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.735933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.238026 (E_RNA) where: Base-Base interactions energy: -508.370 where: short stacking energy: -237.227 Base-Backbone interact. energy: -0.065 local terms energy: -229.802759 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -68.468 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -726.474766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.474766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.372033 (E_RNA) where: Base-Base interactions energy: -517.678 where: short stacking energy: -224.450 Base-Backbone interact. energy: 4.155 local terms energy: -213.848857 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -65.732 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -693.333560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.333560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.195800 (E_RNA) where: Base-Base interactions energy: -470.859 where: short stacking energy: -226.439 Base-Backbone interact. energy: 2.941 local terms energy: -226.277809 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -65.974 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -686.684040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.684040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.800849 (E_RNA) where: Base-Base interactions energy: -471.716 where: short stacking energy: -213.281 Base-Backbone interact. energy: -0.200 local terms energy: -215.885380 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -675.676278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.676278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.892517 (E_RNA) where: Base-Base interactions energy: -475.650 where: short stacking energy: -212.720 Base-Backbone interact. energy: -0.972 local terms energy: -199.270408 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -63.543 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -653.543481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.543481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.804009 (E_RNA) where: Base-Base interactions energy: -456.098 where: short stacking energy: -197.053 Base-Backbone interact. energy: -0.514 local terms energy: -197.192259 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -58.991 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: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -640.275200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.275200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.009477 (E_RNA) where: Base-Base interactions energy: -443.445 where: short stacking energy: -200.520 Base-Backbone interact. energy: 0.440 local terms energy: -198.004546 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -59.160 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -615.116641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.116641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.269842 (E_RNA) where: Base-Base interactions energy: -428.463 where: short stacking energy: -183.782 Base-Backbone interact. energy: -0.078 local terms energy: -187.729064 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -57.222 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: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -605.619345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.619345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.387708 (E_RNA) where: Base-Base interactions energy: -415.900 where: short stacking energy: -195.880 Base-Backbone interact. energy: -0.017 local terms energy: -191.471310 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -561.315863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.315863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.857951 (E_RNA) where: Base-Base interactions energy: -401.255 where: short stacking energy: -176.567 Base-Backbone interact. energy: -0.269 local terms energy: -160.334039 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -42.174 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: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -731.816603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.816603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.944753 (E_RNA) where: Base-Base interactions energy: -494.915 where: short stacking energy: -229.492 Base-Backbone interact. energy: -0.468 local terms energy: -236.561624 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -68.173 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -714.996830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.996830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.509265 (E_RNA) where: Base-Base interactions energy: -497.415 where: short stacking energy: -211.259 Base-Backbone interact. energy: -1.182 local terms energy: -216.912001 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -696.003808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.003808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.658899 (E_RNA) where: Base-Base interactions energy: -480.519 where: short stacking energy: -219.940 Base-Backbone interact. energy: 2.064 local terms energy: -218.204181 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -675.238212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.238212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.138757 (E_RNA) where: Base-Base interactions energy: -464.385 where: short stacking energy: -208.207 Base-Backbone interact. energy: -0.171 local terms energy: -211.583111 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -57.072 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -652.614262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.614262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.259415 (E_RNA) where: Base-Base interactions energy: -458.082 where: short stacking energy: -213.565 Base-Backbone interact. energy: -0.292 local terms energy: -194.884852 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -646.768922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.768922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.990094 (E_RNA) where: Base-Base interactions energy: -442.718 where: short stacking energy: -195.713 Base-Backbone interact. energy: -1.496 local terms energy: -202.776459 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -53.756 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: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -622.358219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.358219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.744460 (E_RNA) where: Base-Base interactions energy: -429.454 where: short stacking energy: -193.913 Base-Backbone interact. energy: 0.217 local terms energy: -193.507107 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -49.507 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: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -591.342228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.342228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.883207 (E_RNA) where: Base-Base interactions energy: -405.119 where: short stacking energy: -185.273 Base-Backbone interact. energy: -0.623 local terms energy: -187.140364 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -54.739 Dist. restrs. and SS energy: 1.541 (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: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -599.964791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.964791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.110961 (E_RNA) where: Base-Base interactions energy: -409.962 where: short stacking energy: -184.214 Base-Backbone interact. energy: -0.452 local terms energy: -191.696887 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -54.123 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -583.612527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.612527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.555257 (E_RNA) where: Base-Base interactions energy: -411.837 where: short stacking energy: -182.369 Base-Backbone interact. energy: -0.513 local terms energy: -172.205143 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -726.705041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.705041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.077380 (E_RNA) where: Base-Base interactions energy: -503.331 where: short stacking energy: -245.617 Base-Backbone interact. energy: 0.202 local terms energy: -223.948250 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -69.824 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: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -714.226670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.226670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.325686 (E_RNA) where: Base-Base interactions energy: -498.681 where: short stacking energy: -209.540 Base-Backbone interact. energy: -0.464 local terms energy: -215.180204 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -58.100 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: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -693.626986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.626986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.601502 (E_RNA) where: Base-Base interactions energy: -479.290 where: short stacking energy: -225.445 Base-Backbone interact. energy: -0.069 local terms energy: -215.242423 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -66.064 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -681.229398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.229398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.697815 (E_RNA) where: Base-Base interactions energy: -476.004 where: short stacking energy: -211.668 Base-Backbone interact. energy: -1.395 local terms energy: -204.298406 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -64.811 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: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -650.471894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.471894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.327268 (E_RNA) where: Base-Base interactions energy: -454.069 where: short stacking energy: -208.387 Base-Backbone interact. energy: -0.079 local terms energy: -198.179229 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -642.899076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.899076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.447209 (E_RNA) where: Base-Base interactions energy: -435.029 where: short stacking energy: -201.176 Base-Backbone interact. energy: -0.561 local terms energy: -207.857438 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -609.359201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.359201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.794891 (E_RNA) where: Base-Base interactions energy: -408.560 where: short stacking energy: -191.707 Base-Backbone interact. energy: -1.032 local terms energy: -200.203066 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -58.428 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: 324 Temperature: 1.250000 Total energy: -623.062416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.062416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.100277 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -189.077 Base-Backbone interact. energy: -0.186 local terms energy: -197.720670 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -53.546 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -598.163140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.163140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.818453 (E_RNA) where: Base-Base interactions energy: -418.052 where: short stacking energy: -182.189 Base-Backbone interact. energy: -1.016 local terms energy: -180.750486 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -564.325716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.325716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.560705 (E_RNA) where: Base-Base interactions energy: -386.195 where: short stacking energy: -175.396 Base-Backbone interact. energy: -0.111 local terms energy: -180.254932 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -723.573807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.573807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.072325 (E_RNA) where: Base-Base interactions energy: -494.751 where: short stacking energy: -234.059 Base-Backbone interact. energy: -0.875 local terms energy: -228.446937 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -69.866 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -723.859342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.859342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.101587 (E_RNA) where: Base-Base interactions energy: -502.298 where: short stacking energy: -219.125 Base-Backbone interact. energy: -0.286 local terms energy: -221.518536 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -62.714 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -706.284095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.284095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.614856 (E_RNA) where: Base-Base interactions energy: -473.638 where: short stacking energy: -227.924 Base-Backbone interact. energy: -0.548 local terms energy: -233.429450 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -68.963 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: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -674.962413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.962413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.270774 (E_RNA) where: Base-Base interactions energy: -465.692 where: short stacking energy: -211.578 Base-Backbone interact. energy: -0.904 local terms energy: -208.675051 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -55.488 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: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -675.454764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.454764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.720765 (E_RNA) where: Base-Base interactions energy: -467.001 where: short stacking energy: -217.258 Base-Backbone interact. energy: -0.384 local terms energy: -208.336241 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -65.424 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -641.381314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.381314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.769757 (E_RNA) where: Base-Base interactions energy: -443.631 where: short stacking energy: -203.808 Base-Backbone interact. energy: 0.589 local terms energy: -198.728026 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -53.710 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -632.170255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.170255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.729964 (E_RNA) where: Base-Base interactions energy: -435.713 where: short stacking energy: -188.943 Base-Backbone interact. energy: -1.222 local terms energy: -195.795027 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -56.749 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -604.843077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.843077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.970725 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -187.341 Base-Backbone interact. energy: 2.314 local terms energy: -182.110232 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -55.685 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -616.537696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.537696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.351132 (E_RNA) where: Base-Base interactions energy: -403.304 where: short stacking energy: -177.301 Base-Backbone interact. energy: -0.106 local terms energy: -213.941869 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -552.944091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.944091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.213253 (E_RNA) where: Base-Base interactions energy: -382.926 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.750 local terms energy: -169.537619 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -43.019 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: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -748.838066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.838066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.192011 (E_RNA) where: Base-Base interactions energy: -516.420 where: short stacking energy: -224.965 Base-Backbone interact. energy: 0.215 local terms energy: -232.986916 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -62.709 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -708.325003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.325003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.470139 (E_RNA) where: Base-Base interactions energy: -493.449 where: short stacking energy: -227.799 Base-Backbone interact. energy: -0.395 local terms energy: -214.625882 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -60.531 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: 326 Temperature: 1.000000 Total energy: -713.597998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.597998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.970334 (E_RNA) where: Base-Base interactions energy: -494.791 where: short stacking energy: -230.429 Base-Backbone interact. energy: 0.004 local terms energy: -219.182841 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -671.017905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.017905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.739039 (E_RNA) where: Base-Base interactions energy: -459.925 where: short stacking energy: -210.567 Base-Backbone interact. energy: -0.136 local terms energy: -211.678251 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -675.123691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.123691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.850823 (E_RNA) where: Base-Base interactions energy: -463.580 where: short stacking energy: -217.445 Base-Backbone interact. energy: -0.477 local terms energy: -211.793037 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -63.333 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -642.376941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.376941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.014165 (E_RNA) where: Base-Base interactions energy: -439.656 where: short stacking energy: -210.216 Base-Backbone interact. energy: -0.369 local terms energy: -203.988955 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -56.172 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: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -645.096329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.096329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.520892 (E_RNA) where: Base-Base interactions energy: -451.151 where: short stacking energy: -207.368 Base-Backbone interact. energy: 1.192 local terms energy: -195.561563 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -55.980 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: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -598.821908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.821908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.335849 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -189.505 Base-Backbone interact. energy: -1.066 local terms energy: -167.728400 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -48.401 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -589.868484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.868484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.635756 (E_RNA) where: Base-Base interactions energy: -406.259 where: short stacking energy: -193.002 Base-Backbone interact. energy: 2.750 local terms energy: -188.126866 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -57.021 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -613.560063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.560063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.434322 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -203.130 Base-Backbone interact. energy: -0.536 local terms energy: -179.602600 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -729.857932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.857932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.200078 (E_RNA) where: Base-Base interactions energy: -498.547 where: short stacking energy: -219.146 Base-Backbone interact. energy: -0.792 local terms energy: -230.861079 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -63.160 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -711.589989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.589989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.971177 (E_RNA) where: Base-Base interactions energy: -485.493 where: short stacking energy: -217.316 Base-Backbone interact. energy: -0.344 local terms energy: -226.134485 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -707.523276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.523276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.685347 (E_RNA) where: Base-Base interactions energy: -488.455 where: short stacking energy: -227.029 Base-Backbone interact. energy: -0.942 local terms energy: -218.287698 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -60.067 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: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -673.912390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.912390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.029700 (E_RNA) where: Base-Base interactions energy: -462.220 where: short stacking energy: -210.796 Base-Backbone interact. energy: -0.474 local terms energy: -211.334915 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -58.827 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -672.969007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.969007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.214063 (E_RNA) where: Base-Base interactions energy: -461.090 where: short stacking energy: -207.530 Base-Backbone interact. energy: -1.391 local terms energy: -210.733270 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -57.198 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -642.890550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.890550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.446034 (E_RNA) where: Base-Base interactions energy: -447.548 where: short stacking energy: -203.716 Base-Backbone interact. energy: 2.747 local terms energy: -198.644811 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -60.078 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: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -621.973355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.973355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.593786 (E_RNA) where: Base-Base interactions energy: -418.245 where: short stacking energy: -183.208 Base-Backbone interact. energy: -0.428 local terms energy: -205.920683 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -57.010 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -582.648221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.648221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.388241 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -175.619 Base-Backbone interact. energy: -1.249 local terms energy: -178.327259 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -38.997 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: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -586.482082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.482082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.806439 (E_RNA) where: Base-Base interactions energy: -418.826 where: short stacking energy: -198.629 Base-Backbone interact. energy: 1.329 local terms energy: -169.309389 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -56.149 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: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -580.715440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.715440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.487621 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -191.899 Base-Backbone interact. energy: 0.998 local terms energy: -165.802621 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -734.762053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.762053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.945864 (E_RNA) where: Base-Base interactions energy: -523.084 where: short stacking energy: -238.817 Base-Backbone interact. energy: -0.584 local terms energy: -211.277691 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -63.050 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -710.111111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.111111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.279069 (E_RNA) where: Base-Base interactions energy: -484.941 where: short stacking energy: -216.057 Base-Backbone interact. energy: -0.838 local terms energy: -224.499958 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -60.855 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -718.426549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.426549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.606815 (E_RNA) where: Base-Base interactions energy: -492.701 where: short stacking energy: -230.119 Base-Backbone interact. energy: -0.225 local terms energy: -225.681084 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -70.847 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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -665.160228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.160228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.671779 (E_RNA) where: Base-Base interactions energy: -464.651 where: short stacking energy: -202.225 Base-Backbone interact. energy: -0.191 local terms energy: -200.829738 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -57.286 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: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -657.108966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.108966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.225082 (E_RNA) where: Base-Base interactions energy: -456.936 where: short stacking energy: -202.700 Base-Backbone interact. energy: 0.093 local terms energy: -201.381522 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -59.688 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -640.389849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.389849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.902384 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -200.771 Base-Backbone interact. energy: -0.042 local terms energy: -201.646287 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -49.040 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: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -612.363071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.363071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.689666 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -199.017 Base-Backbone interact. energy: -1.118 local terms energy: -177.119518 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -58.561 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -607.992550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.992550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.921870 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -199.994 Base-Backbone interact. energy: -0.146 local terms energy: -174.349900 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -51.139 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: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -611.066415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.066415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.405990 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -183.389 Base-Backbone interact. energy: 0.436 local terms energy: -192.272782 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -579.388487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.388487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.851400 (E_RNA) where: Base-Base interactions energy: -408.568 where: short stacking energy: -182.926 Base-Backbone interact. energy: -1.087 local terms energy: -170.196302 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -49.293 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: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -741.082319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.082319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.328122 (E_RNA) where: Base-Base interactions energy: -508.961 where: short stacking energy: -214.939 Base-Backbone interact. energy: -0.447 local terms energy: -231.919952 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -712.814197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.814197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.356544 (E_RNA) where: Base-Base interactions energy: -494.966 where: short stacking energy: -232.571 Base-Backbone interact. energy: -0.161 local terms energy: -218.229545 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -63.697 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -690.545256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.545256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.960384 (E_RNA) where: Base-Base interactions energy: -471.606 where: short stacking energy: -209.314 Base-Backbone interact. energy: -0.548 local terms energy: -218.806117 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -63.861 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -663.408567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.408567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.057691 (E_RNA) where: Base-Base interactions energy: -456.207 where: short stacking energy: -204.704 Base-Backbone interact. energy: -0.907 local terms energy: -206.943590 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -56.542 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -688.796095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.796095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.215544 (E_RNA) where: Base-Base interactions energy: -473.204 where: short stacking energy: -200.184 Base-Backbone interact. energy: -0.673 local terms energy: -215.338561 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -60.247 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -654.290140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.290140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.421501 (E_RNA) where: Base-Base interactions energy: -450.901 where: short stacking energy: -201.055 Base-Backbone interact. energy: -0.988 local terms energy: -202.532444 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -626.091698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.091698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.709303 (E_RNA) where: Base-Base interactions energy: -439.463 where: short stacking energy: -200.583 Base-Backbone interact. energy: -0.520 local terms energy: -186.726278 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -53.563 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: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -624.802970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.802970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.313175 (E_RNA) where: Base-Base interactions energy: -437.058 where: short stacking energy: -192.655 Base-Backbone interact. energy: -0.606 local terms energy: -187.649816 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -609.165381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.165381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.233040 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -185.751 Base-Backbone interact. energy: -1.634 local terms energy: -182.780697 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -556.470162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.470162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553652 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.648 local terms energy: -153.365561 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -736.871417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.871417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.965488 (E_RNA) where: Base-Base interactions energy: -516.122 where: short stacking energy: -220.672 Base-Backbone interact. energy: -0.425 local terms energy: -220.417994 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -59.541 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -703.936350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.936350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.008002 (E_RNA) where: Base-Base interactions energy: -486.984 where: short stacking energy: -221.277 Base-Backbone interact. energy: -1.727 local terms energy: -215.296925 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -59.895 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -688.429639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.429639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.606884 (E_RNA) where: Base-Base interactions energy: -474.092 where: short stacking energy: -212.701 Base-Backbone interact. energy: -0.697 local terms energy: -213.818477 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -62.390 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -675.675004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.675004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.014135 (E_RNA) where: Base-Base interactions energy: -461.380 where: short stacking energy: -203.816 Base-Backbone interact. energy: -0.148 local terms energy: -214.486532 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -56.517 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: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -673.624135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.624135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.908390 (E_RNA) where: Base-Base interactions energy: -468.116 where: short stacking energy: -210.210 Base-Backbone interact. energy: 0.183 local terms energy: -206.975790 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -59.879 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -643.944668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.944668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.356875 (E_RNA) where: Base-Base interactions energy: -457.301 where: short stacking energy: -193.878 Base-Backbone interact. energy: -0.790 local terms energy: -186.265110 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -51.758 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: 330 Temperature: 1.200000 Total energy: -619.399957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.399957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.390017 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -190.069 Base-Backbone interact. energy: -0.100 local terms energy: -198.435898 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -599.379028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.379028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.362539 (E_RNA) where: Base-Base interactions energy: -433.052 where: short stacking energy: -181.220 Base-Backbone interact. energy: -1.122 local terms energy: -167.188744 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -608.124359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.124359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.039688 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -185.476 Base-Backbone interact. energy: 0.575 local terms energy: -192.809032 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -52.138 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: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -586.110207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.110207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.903581 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -178.831 Base-Backbone interact. energy: -0.500 local terms energy: -185.549481 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -50.281 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: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -738.873365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.873365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.312679 (E_RNA) where: Base-Base interactions energy: -525.517 where: short stacking energy: -222.913 Base-Backbone interact. energy: -0.360 local terms energy: -213.436218 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -57.445 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -700.967298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.967298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.284887 (E_RNA) where: Base-Base interactions energy: -469.776 where: short stacking energy: -209.055 Base-Backbone interact. energy: -0.085 local terms energy: -231.424380 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -59.791 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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -703.324415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.324415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.574282 (E_RNA) where: Base-Base interactions energy: -483.868 where: short stacking energy: -224.413 Base-Backbone interact. energy: -0.075 local terms energy: -219.631063 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -67.311 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -679.072725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.072725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.703593 (E_RNA) where: Base-Base interactions energy: -461.609 where: short stacking energy: -214.456 Base-Backbone interact. energy: -0.279 local terms energy: -217.816126 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -59.157 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: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -673.432155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.432155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.977275 (E_RNA) where: Base-Base interactions energy: -469.153 where: short stacking energy: -209.361 Base-Backbone interact. energy: -0.391 local terms energy: -204.433297 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -57.190 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -650.787628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.787628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.323822 (E_RNA) where: Base-Base interactions energy: -448.741 where: short stacking energy: -203.819 Base-Backbone interact. energy: -0.515 local terms energy: -202.067262 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -627.640552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.640552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.270414 (E_RNA) where: Base-Base interactions energy: -438.156 where: short stacking energy: -197.726 Base-Backbone interact. energy: 1.792 local terms energy: -191.906531 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -581.186282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.186282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.641968 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -172.801 Base-Backbone interact. energy: -1.630 local terms energy: -175.291190 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -602.270353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.270353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.027262 (E_RNA) where: Base-Base interactions energy: -421.593 where: short stacking energy: -191.178 Base-Backbone interact. energy: -0.721 local terms energy: -180.712576 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -56.503 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -583.524201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.524201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.701630 (E_RNA) where: Base-Base interactions energy: -404.469 where: short stacking energy: -174.683 Base-Backbone interact. energy: -0.648 local terms energy: -179.585265 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -735.051859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.051859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.214665 (E_RNA) where: Base-Base interactions energy: -516.551 where: short stacking energy: -216.757 Base-Backbone interact. energy: -0.289 local terms energy: -218.374853 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -62.627 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: 332 Temperature: 0.950000 Total energy: -711.048894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.048894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.335256 (E_RNA) where: Base-Base interactions energy: -476.262 where: short stacking energy: -224.210 Base-Backbone interact. energy: -1.428 local terms energy: -233.645720 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -64.455 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: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -689.765508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.765508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.867966 (E_RNA) where: Base-Base interactions energy: -466.313 where: short stacking energy: -196.421 Base-Backbone interact. energy: -0.779 local terms energy: -223.775554 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -57.971 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: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -679.763540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.763540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.695004 (E_RNA) where: Base-Base interactions energy: -464.745 where: short stacking energy: -225.008 Base-Backbone interact. energy: -0.277 local terms energy: -215.673020 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -62.639 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: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -665.323718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.323718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.631837 (E_RNA) where: Base-Base interactions energy: -466.805 where: short stacking energy: -201.194 Base-Backbone interact. energy: 0.495 local terms energy: -200.321276 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -57.303 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: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -632.857177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.857177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.350851 (E_RNA) where: Base-Base interactions energy: -446.053 where: short stacking energy: -197.781 Base-Backbone interact. energy: -0.370 local terms energy: -187.927347 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -630.466722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.466722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.115826 (E_RNA) where: Base-Base interactions energy: -446.169 where: short stacking energy: -204.915 Base-Backbone interact. energy: 0.492 local terms energy: -185.438237 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -599.695100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.695100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.228498 (E_RNA) where: Base-Base interactions energy: -396.533 where: short stacking energy: -174.390 Base-Backbone interact. energy: -0.734 local terms energy: -202.961853 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -595.104874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.104874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.448995 (E_RNA) where: Base-Base interactions energy: -409.145 where: short stacking energy: -169.604 Base-Backbone interact. energy: -1.384 local terms energy: -184.919875 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -601.189081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.189081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.838474 (E_RNA) where: Base-Base interactions energy: -418.643 where: short stacking energy: -197.443 Base-Backbone interact. energy: -1.294 local terms energy: -181.900850 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -57.895 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: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -732.306503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.306503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.830758 (E_RNA) where: Base-Base interactions energy: -507.468 where: short stacking energy: -216.644 Base-Backbone interact. energy: -1.727 local terms energy: -223.636298 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -64.054 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -711.471209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.471209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.952597 (E_RNA) where: Base-Base interactions energy: -493.074 where: short stacking energy: -207.519 Base-Backbone interact. energy: 0.275 local terms energy: -219.153150 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -61.475 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: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -693.096160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.096160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.564139 (E_RNA) where: Base-Base interactions energy: -464.291 where: short stacking energy: -204.653 Base-Backbone interact. energy: -1.380 local terms energy: -227.893381 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -62.540 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -676.151543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.151543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.432301 (E_RNA) where: Base-Base interactions energy: -465.818 where: short stacking energy: -210.814 Base-Backbone interact. energy: -1.503 local terms energy: -209.111661 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -52.226 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: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -656.353291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.353291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.027889 (E_RNA) where: Base-Base interactions energy: -454.754 where: short stacking energy: -206.453 Base-Backbone interact. energy: -0.457 local terms energy: -201.816807 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -55.644 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: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -641.692052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.692052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.691226 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -199.961 Base-Backbone interact. energy: -0.101 local terms energy: -202.320003 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -56.310 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: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -613.565543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.565543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.688098 (E_RNA) where: Base-Base interactions energy: -422.078 where: short stacking energy: -187.019 Base-Backbone interact. energy: -1.708 local terms energy: -189.901975 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -636.139226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.139226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.394853 (E_RNA) where: Base-Base interactions energy: -427.424 where: short stacking energy: -195.581 Base-Backbone interact. energy: -0.590 local terms energy: -208.381277 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -60.705 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -612.672757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.672757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.795987 (E_RNA) where: Base-Base interactions energy: -413.357 where: short stacking energy: -187.565 Base-Backbone interact. energy: 0.084 local terms energy: -200.523363 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -51.483 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: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -588.975372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.975372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.941283 (E_RNA) where: Base-Base interactions energy: -395.496 where: short stacking energy: -175.497 Base-Backbone interact. energy: 0.228 local terms energy: -194.672429 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -729.624971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.624971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.768779 (E_RNA) where: Base-Base interactions energy: -503.158 where: short stacking energy: -214.089 Base-Backbone interact. energy: 1.220 local terms energy: -227.830870 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -729.016940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.016940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.198835 (E_RNA) where: Base-Base interactions energy: -513.289 where: short stacking energy: -228.236 Base-Backbone interact. energy: -0.629 local terms energy: -215.280157 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -61.255 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -688.907609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.907609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.529868 (E_RNA) where: Base-Base interactions energy: -465.424 where: short stacking energy: -214.311 Base-Backbone interact. energy: -0.714 local terms energy: -223.391870 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -60.467 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: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -712.741661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.741661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.890184 (E_RNA) where: Base-Base interactions energy: -484.709 where: short stacking energy: -222.084 Base-Backbone interact. energy: -0.249 local terms energy: -227.931453 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -66.068 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -650.196475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.196475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.867339 (E_RNA) where: Base-Base interactions energy: -455.614 where: short stacking energy: -196.775 Base-Backbone interact. energy: -0.120 local terms energy: -196.132932 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -53.814 Dist. restrs. and SS energy: 1.671 (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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -654.138426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.138426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.416411 (E_RNA) where: Base-Base interactions energy: -450.173 where: short stacking energy: -197.531 Base-Backbone interact. energy: -0.318 local terms energy: -203.925197 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -53.231 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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -622.935349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.935349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.746155 (E_RNA) where: Base-Base interactions energy: -442.074 where: short stacking energy: -198.040 Base-Backbone interact. energy: 0.135 local terms energy: -181.807247 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -600.224173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.224173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.112352 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -190.513 Base-Backbone interact. energy: 0.601 local terms energy: -178.756731 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -54.860 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: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -593.585067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.088153 (E_RNA) where: Base-Base interactions energy: -415.188 where: short stacking energy: -192.108 Base-Backbone interact. energy: -0.408 local terms energy: -178.492807 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -47.527 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: 334 Temperature: 1.350000 Total energy: -577.025259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.025259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.691718 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -175.446 Base-Backbone interact. energy: -0.222 local terms energy: -184.329936 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -725.480507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.480507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.837749 (E_RNA) where: Base-Base interactions energy: -491.864 where: short stacking energy: -210.584 Base-Backbone interact. energy: -0.787 local terms energy: -233.186907 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -60.574 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: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -723.190690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.190690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.807116 (E_RNA) where: Base-Base interactions energy: -493.547 where: short stacking energy: -219.269 Base-Backbone interact. energy: -1.353 local terms energy: -228.907456 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -61.800 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: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -694.321858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.321858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.991792 (E_RNA) where: Base-Base interactions energy: -475.958 where: short stacking energy: -225.748 Base-Backbone interact. energy: 0.219 local terms energy: -219.252877 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -702.520176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.520176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.894177 (E_RNA) where: Base-Base interactions energy: -490.276 where: short stacking energy: -240.109 Base-Backbone interact. energy: 0.249 local terms energy: -212.866790 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -69.384 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -671.196555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.196555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.442218 (E_RNA) where: Base-Base interactions energy: -480.301 where: short stacking energy: -215.494 Base-Backbone interact. energy: -0.247 local terms energy: -190.894516 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -63.151 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -641.852477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.852477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.270394 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -199.770 Base-Backbone interact. energy: -0.870 local terms energy: -196.078196 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -60.834 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -634.288101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.288101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.966704 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -202.035 Base-Backbone interact. energy: -0.150 local terms energy: -199.847265 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -60.188 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: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -616.198979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.198979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.951039 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -202.811 Base-Backbone interact. energy: -0.442 local terms energy: -183.250150 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -54.226 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -576.915057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.915057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.426036 (E_RNA) where: Base-Base interactions energy: -395.368 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.108 local terms energy: -181.949725 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -47.930 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: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -557.521070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.521070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.855570 (E_RNA) where: Base-Base interactions energy: -382.934 where: short stacking energy: -177.588 Base-Backbone interact. energy: 0.195 local terms energy: -175.116133 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -46.539 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -726.752496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.752496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.912120 (E_RNA) where: Base-Base interactions energy: -512.504 where: short stacking energy: -224.925 Base-Backbone interact. energy: -0.784 local terms energy: -213.623661 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -63.704 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: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -718.555403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.555403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.858347 (E_RNA) where: Base-Base interactions energy: -491.984 where: short stacking energy: -217.533 Base-Backbone interact. energy: -0.712 local terms energy: -226.161993 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -712.120856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.120856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.726692 (E_RNA) where: Base-Base interactions energy: -489.883 where: short stacking energy: -223.962 Base-Backbone interact. energy: -0.078 local terms energy: -222.766171 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -69.964 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -681.800692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.800692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.831924 (E_RNA) where: Base-Base interactions energy: -472.221 where: short stacking energy: -223.928 Base-Backbone interact. energy: 0.398 local terms energy: -210.008901 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -60.677 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: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -665.973417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.973417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.515334 (E_RNA) where: Base-Base interactions energy: -456.436 where: short stacking energy: -211.217 Base-Backbone interact. energy: -0.004 local terms energy: -210.076041 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -54.601 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -642.062569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.062569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.239170 (E_RNA) where: Base-Base interactions energy: -452.755 where: short stacking energy: -205.051 Base-Backbone interact. energy: -0.022 local terms energy: -189.463042 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -52.139 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: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -634.253588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.253588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.073295 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -179.959 Base-Backbone interact. energy: -1.273 local terms energy: -204.046108 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -606.445709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.445709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.640513 (E_RNA) where: Base-Base interactions energy: -427.211 where: short stacking energy: -193.688 Base-Backbone interact. energy: -0.307 local terms energy: -179.122176 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -584.938472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.938472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.716050 (E_RNA) where: Base-Base interactions energy: -399.536 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.333 local terms energy: -185.846746 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -565.371236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.371236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.191748 (E_RNA) where: Base-Base interactions energy: -384.467 where: short stacking energy: -166.796 Base-Backbone interact. energy: 4.855 local terms energy: -186.579503 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.585 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: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -736.623429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.623429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.028878 (E_RNA) where: Base-Base interactions energy: -510.707 where: short stacking energy: -217.969 Base-Backbone interact. energy: -0.421 local terms energy: -225.900301 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -58.573 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -712.198999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.198999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.342511 (E_RNA) where: Base-Base interactions energy: -496.108 where: short stacking energy: -223.336 Base-Backbone interact. energy: -0.431 local terms energy: -215.803974 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -64.961 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: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -694.610283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.610283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.785023 (E_RNA) where: Base-Base interactions energy: -476.189 where: short stacking energy: -217.753 Base-Backbone interact. energy: -0.746 local terms energy: -217.850406 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -673.537702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.537702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.115609 (E_RNA) where: Base-Base interactions energy: -470.089 where: short stacking energy: -203.025 Base-Backbone interact. energy: -1.502 local terms energy: -202.524525 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -59.954 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: 337 Temperature: 1.100000 Total energy: -685.045368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.045368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.500496 (E_RNA) where: Base-Base interactions energy: -470.556 where: short stacking energy: -212.252 Base-Backbone interact. energy: -0.519 local terms energy: -214.425840 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -65.180 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: 337 Temperature: 1.150000 Total energy: -640.281212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.281212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.572509 (E_RNA) where: Base-Base interactions energy: -452.139 where: short stacking energy: -195.473 Base-Backbone interact. energy: 0.449 local terms energy: -188.882194 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -58.641 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: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -618.916815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.916815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.706367 (E_RNA) where: Base-Base interactions energy: -420.848 where: short stacking energy: -177.435 Base-Backbone interact. energy: -0.564 local terms energy: -198.294106 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -55.041 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -596.555630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.555630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.377722 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -183.692 Base-Backbone interact. energy: -0.071 local terms energy: -188.323925 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -59.865 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: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -591.524108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.524108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.640910 (E_RNA) where: Base-Base interactions energy: -418.918 where: short stacking energy: -190.116 Base-Backbone interact. energy: -0.134 local terms energy: -174.589054 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -48.487 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: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -559.792986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.792986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772354 (E_RNA) where: Base-Base interactions energy: -393.637 where: short stacking energy: -163.510 Base-Backbone interact. energy: 1.135 local terms energy: -168.270471 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -730.560922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.560922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.111670 (E_RNA) where: Base-Base interactions energy: -510.619 where: short stacking energy: -225.919 Base-Backbone interact. energy: -0.132 local terms energy: -220.360726 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -63.756 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -714.576570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.576570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.725896 (E_RNA) where: Base-Base interactions energy: -487.690 where: short stacking energy: -224.809 Base-Backbone interact. energy: -0.159 local terms energy: -226.876249 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -61.863 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -697.488695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.488695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.805034 (E_RNA) where: Base-Base interactions energy: -484.510 where: short stacking energy: -230.229 Base-Backbone interact. energy: -0.325 local terms energy: -212.969119 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -66.599 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -677.893786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.893786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.381400 (E_RNA) where: Base-Base interactions energy: -460.471 where: short stacking energy: -215.622 Base-Backbone interact. energy: -0.686 local terms energy: -217.224326 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -60.096 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: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -682.440725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.440725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.981083 (E_RNA) where: Base-Base interactions energy: -467.288 where: short stacking energy: -214.664 Base-Backbone interact. energy: -0.861 local terms energy: -214.831921 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -64.772 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: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -644.760168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.760168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.310307 (E_RNA) where: Base-Base interactions energy: -449.955 where: short stacking energy: -201.496 Base-Backbone interact. energy: -0.061 local terms energy: -195.294091 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -623.999408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.999408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.391253 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -196.082 Base-Backbone interact. energy: -0.226 local terms energy: -193.318380 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -617.835645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.835645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.369843 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -191.210 Base-Backbone interact. energy: 0.779 local terms energy: -191.047028 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.888 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -558.479670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.479670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.111797 (E_RNA) where: Base-Base interactions energy: -382.624 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.157 local terms energy: -176.330926 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -42.051 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: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -607.314913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.314913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.624426 (E_RNA) where: Base-Base interactions energy: -423.578 where: short stacking energy: -192.947 Base-Backbone interact. energy: 1.703 local terms energy: -185.749993 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -54.607 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: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -714.888159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.888159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.112577 (E_RNA) where: Base-Base interactions energy: -502.787 where: short stacking energy: -221.744 Base-Backbone interact. energy: -0.362 local terms energy: -211.963533 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -59.003 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -714.446930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.446930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.041211 (E_RNA) where: Base-Base interactions energy: -493.428 where: short stacking energy: -229.713 Base-Backbone interact. energy: -0.656 local terms energy: -220.957454 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -67.137 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -697.755112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.755112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.510347 (E_RNA) where: Base-Base interactions energy: -478.261 where: short stacking energy: -218.381 Base-Backbone interact. energy: -1.882 local terms energy: -218.367306 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -683.071860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.071860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.594089 (E_RNA) where: Base-Base interactions energy: -455.655 where: short stacking energy: -207.350 Base-Backbone interact. energy: -0.828 local terms energy: -227.110974 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -60.717 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -648.876904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.876904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.586872 (E_RNA) where: Base-Base interactions energy: -444.358 where: short stacking energy: -200.664 Base-Backbone interact. energy: 0.929 local terms energy: -206.157670 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -56.925 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -635.866659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.866659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.917365 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -196.410 Base-Backbone interact. energy: -2.122 local terms energy: -198.419719 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -59.222 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -628.546441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.546441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.927685 (E_RNA) where: Base-Base interactions energy: -469.988 where: short stacking energy: -198.956 Base-Backbone interact. energy: -0.327 local terms energy: -158.612303 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.706 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: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -571.812047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.812047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.625832 (E_RNA) where: Base-Base interactions energy: -393.705 where: short stacking energy: -182.604 Base-Backbone interact. energy: -0.051 local terms energy: -179.869895 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -593.892495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.892495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.080232 (E_RNA) where: Base-Base interactions energy: -404.413 where: short stacking energy: -186.416 Base-Backbone interact. energy: -0.752 local terms energy: -189.915260 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -576.542315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.542315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.732485 (E_RNA) where: Base-Base interactions energy: -415.537 where: short stacking energy: -182.659 Base-Backbone interact. energy: -0.467 local terms energy: -166.728824 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -718.025590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.025590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.174497 (E_RNA) where: Base-Base interactions energy: -487.879 where: short stacking energy: -224.342 Base-Backbone interact. energy: -0.250 local terms energy: -230.045867 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -64.614 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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -718.462470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.462470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.626048 (E_RNA) where: Base-Base interactions energy: -493.854 where: short stacking energy: -217.337 Base-Backbone interact. energy: -0.211 local terms energy: -224.561184 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -61.681 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -699.249111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.249111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.224260 (E_RNA) where: Base-Base interactions energy: -485.075 where: short stacking energy: -231.457 Base-Backbone interact. energy: 0.747 local terms energy: -215.895434 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -690.748218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.748218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.136383 (E_RNA) where: Base-Base interactions energy: -468.202 where: short stacking energy: -219.165 Base-Backbone interact. energy: -1.150 local terms energy: -221.784802 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -66.559 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -659.589661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.589661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.750052 (E_RNA) where: Base-Base interactions energy: -469.249 where: short stacking energy: -197.777 Base-Backbone interact. energy: -0.250 local terms energy: -190.251202 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -56.442 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: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -642.156721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.156721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.827515 (E_RNA) where: Base-Base interactions energy: -450.795 where: short stacking energy: -207.633 Base-Backbone interact. energy: 0.133 local terms energy: -192.165640 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -55.207 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: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -646.523482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.523482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.715976 (E_RNA) where: Base-Base interactions energy: -449.488 where: short stacking energy: -190.908 Base-Backbone interact. energy: -0.156 local terms energy: -198.071881 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -54.118 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -563.491274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.491274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.996827 (E_RNA) where: Base-Base interactions energy: -383.227 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.574 local terms energy: -180.195517 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -42.759 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: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -612.644403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.644403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.818829 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -190.902 Base-Backbone interact. energy: 0.097 local terms energy: -187.279772 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -58.973 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: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -584.972932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.972932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.594832 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -185.101 Base-Backbone interact. energy: 1.752 local terms energy: -175.522171 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -715.434829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.434829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.199853 (E_RNA) where: Base-Base interactions energy: -489.998 where: short stacking energy: -235.420 Base-Backbone interact. energy: -0.567 local terms energy: -225.634748 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -64.981 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: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -718.344942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.344942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.037566 (E_RNA) where: Base-Base interactions energy: -513.608 where: short stacking energy: -229.457 Base-Backbone interact. energy: -0.351 local terms energy: -205.078438 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -55.455 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: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -714.360721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.360721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.686306 (E_RNA) where: Base-Base interactions energy: -495.639 where: short stacking energy: -236.227 Base-Backbone interact. energy: -0.264 local terms energy: -218.782993 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -69.248 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: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -667.986847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.986847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.361960 (E_RNA) where: Base-Base interactions energy: -464.612 where: short stacking energy: -198.723 Base-Backbone interact. energy: -0.842 local terms energy: -202.908615 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -57.225 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -668.692814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.692814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.543762 (E_RNA) where: Base-Base interactions energy: -460.411 where: short stacking energy: -208.065 Base-Backbone interact. energy: 2.317 local terms energy: -211.449977 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -61.223 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: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -639.655824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.655824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.327138 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -197.827 Base-Backbone interact. energy: -1.188 local terms energy: -204.957450 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -52.571 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: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -619.034487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.034487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.877652 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -195.397 Base-Backbone interact. energy: -0.802 local terms energy: -193.196951 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -53.384 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -621.105224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.105224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.730532 (E_RNA) where: Base-Base interactions energy: -433.206 where: short stacking energy: -188.269 Base-Backbone interact. energy: -0.172 local terms energy: -188.352660 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -54.248 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -571.806240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.806240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.704036 (E_RNA) where: Base-Base interactions energy: -396.234 where: short stacking energy: -171.387 Base-Backbone interact. energy: 0.453 local terms energy: -176.923802 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -588.845001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.845001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.422830 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -185.164 Base-Backbone interact. energy: -0.107 local terms energy: -183.255996 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -56.893 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: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -741.054152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.054152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.416802 (E_RNA) where: Base-Base interactions energy: -520.973 where: short stacking energy: -230.139 Base-Backbone interact. energy: -0.603 local terms energy: -219.840723 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -64.721 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: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -697.905320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.905320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.996167 (E_RNA) where: Base-Base interactions energy: -491.609 where: short stacking energy: -227.028 Base-Backbone interact. energy: -0.085 local terms energy: -206.301808 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -66.590 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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -708.904592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.904592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.650039 (E_RNA) where: Base-Base interactions energy: -486.854 where: short stacking energy: -224.626 Base-Backbone interact. energy: 5.225 local terms energy: -228.020857 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -65.262 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: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -686.779598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.779598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.462413 (E_RNA) where: Base-Base interactions energy: -478.505 where: short stacking energy: -205.212 Base-Backbone interact. energy: -0.996 local terms energy: -207.962126 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -61.658 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: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -658.145127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.145127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.987867 (E_RNA) where: Base-Base interactions energy: -457.288 where: short stacking energy: -213.020 Base-Backbone interact. energy: -0.233 local terms energy: -201.466853 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -53.028 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -627.211241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.211241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.675156 (E_RNA) where: Base-Base interactions energy: -436.310 where: short stacking energy: -194.977 Base-Backbone interact. energy: -0.347 local terms energy: -191.017831 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -610.006447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.006447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.295085 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -185.915 Base-Backbone interact. energy: -0.590 local terms energy: -195.026191 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -53.965 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -633.366526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.366526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.403537 (E_RNA) where: Base-Base interactions energy: -446.140 where: short stacking energy: -217.662 Base-Backbone interact. energy: -0.665 local terms energy: -187.598701 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -59.694 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: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -584.262473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.081130 (E_RNA) where: Base-Base interactions energy: -399.292 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.763 local terms energy: -186.026036 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -556.813060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.813060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.448868 (E_RNA) where: Base-Base interactions energy: -383.629 where: short stacking energy: -169.475 Base-Backbone interact. energy: -1.476 local terms energy: -178.343640 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -744.212120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.212120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.540372 (E_RNA) where: Base-Base interactions energy: -506.691 where: short stacking energy: -219.442 Base-Backbone interact. energy: -0.424 local terms energy: -237.425256 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -65.569 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -718.979793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.979793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.164245 (E_RNA) where: Base-Base interactions energy: -491.978 where: short stacking energy: -234.976 Base-Backbone interact. energy: -0.631 local terms energy: -226.555952 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -67.565 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -700.794238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.794238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.138384 (E_RNA) where: Base-Base interactions energy: -486.434 where: short stacking energy: -227.734 Base-Backbone interact. energy: 0.835 local terms energy: -215.539325 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -678.537036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.537036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.069636 (E_RNA) where: Base-Base interactions energy: -467.888 where: short stacking energy: -218.900 Base-Backbone interact. energy: 0.306 local terms energy: -211.487800 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -60.251 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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -661.984361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.984361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.470652 (E_RNA) where: Base-Base interactions energy: -445.113 where: short stacking energy: -197.101 Base-Backbone interact. energy: -0.282 local terms energy: -217.075049 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -57.759 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -631.819018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.819018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.226028 (E_RNA) where: Base-Base interactions energy: -434.891 where: short stacking energy: -199.850 Base-Backbone interact. energy: -1.139 local terms energy: -196.195934 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -52.851 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: 343 Temperature: 1.200000 Total energy: -645.134143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.134143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.707445 (E_RNA) where: Base-Base interactions energy: -439.356 where: short stacking energy: -206.830 Base-Backbone interact. energy: 4.179 local terms energy: -210.530374 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -59.239 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -590.394035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.394035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121258 (E_RNA) where: Base-Base interactions energy: -400.016 where: short stacking energy: -176.266 Base-Backbone interact. energy: -1.042 local terms energy: -190.064023 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -54.028 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: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -588.625344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.625344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.246817 (E_RNA) where: Base-Base interactions energy: -424.726 where: short stacking energy: -181.815 Base-Backbone interact. energy: -0.378 local terms energy: -164.143233 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -46.233 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -590.698300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.698300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.056655 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -181.318 Base-Backbone interact. energy: -0.623 local terms energy: -177.270513 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -744.487496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.487496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.737152 (E_RNA) where: Base-Base interactions energy: -520.862 where: short stacking energy: -235.882 Base-Backbone interact. energy: -0.119 local terms energy: -223.755500 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -60.325 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -716.407152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.407152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.730896 (E_RNA) where: Base-Base interactions energy: -488.135 where: short stacking energy: -228.216 Base-Backbone interact. energy: -0.265 local terms energy: -228.330745 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -64.794 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -699.658202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.658202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.997362 (E_RNA) where: Base-Base interactions energy: -495.098 where: short stacking energy: -224.792 Base-Backbone interact. energy: -0.427 local terms energy: -204.472753 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -62.393 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -674.843195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.843195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.063239 (E_RNA) where: Base-Base interactions energy: -462.753 where: short stacking energy: -202.077 Base-Backbone interact. energy: 1.041 local terms energy: -213.351880 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -652.324038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.324038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.318136 (E_RNA) where: Base-Base interactions energy: -459.451 where: short stacking energy: -217.709 Base-Backbone interact. energy: -0.914 local terms energy: -192.953773 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -62.578 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: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -661.746770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.746770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.183486 (E_RNA) where: Base-Base interactions energy: -454.182 where: short stacking energy: -211.212 Base-Backbone interact. energy: 0.976 local terms energy: -208.977356 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -61.406 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -641.361630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.361630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.680325 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -196.756 Base-Backbone interact. energy: -0.298 local terms energy: -206.382061 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -60.554 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -605.005743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.005743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.196718 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -183.505 Base-Backbone interact. energy: -1.278 local terms energy: -179.035153 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -589.448368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.448368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.119688 (E_RNA) where: Base-Base interactions energy: -418.510 where: short stacking energy: -179.249 Base-Backbone interact. energy: 1.731 local terms energy: -173.340925 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -589.159825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.159825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.705252 (E_RNA) where: Base-Base interactions energy: -410.618 where: short stacking energy: -181.083 Base-Backbone interact. energy: -0.615 local terms energy: -178.472112 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -734.388659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.388659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.621484 (E_RNA) where: Base-Base interactions energy: -524.399 where: short stacking energy: -230.202 Base-Backbone interact. energy: -0.411 local terms energy: -209.812233 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -60.212 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -706.121102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.121102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.332474 (E_RNA) where: Base-Base interactions energy: -477.604 where: short stacking energy: -217.075 Base-Backbone interact. energy: -1.190 local terms energy: -227.538069 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -62.211 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: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -701.999541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.999541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.371643 (E_RNA) where: Base-Base interactions energy: -484.553 where: short stacking energy: -225.697 Base-Backbone interact. energy: -0.255 local terms energy: -217.563416 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -66.450 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -677.262366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.262366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.558957 (E_RNA) where: Base-Base interactions energy: -475.121 where: short stacking energy: -222.770 Base-Backbone interact. energy: -0.071 local terms energy: -202.366820 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -57.980 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: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -646.548765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.548765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.829555 (E_RNA) where: Base-Base interactions energy: -450.532 where: short stacking energy: -209.878 Base-Backbone interact. energy: -0.345 local terms energy: -195.951931 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -54.124 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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -636.192356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.192356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.722274 (E_RNA) where: Base-Base interactions energy: -443.644 where: short stacking energy: -198.962 Base-Backbone interact. energy: -0.123 local terms energy: -192.955306 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -51.557 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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -641.616997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.616997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.685089 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -198.968 Base-Backbone interact. energy: -0.261 local terms energy: -208.274562 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -617.611022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.611022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.412304 (E_RNA) where: Base-Base interactions energy: -429.751 where: short stacking energy: -201.474 Base-Backbone interact. energy: 0.202 local terms energy: -188.862865 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -56.567 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: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -609.996891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.996891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.858381 (E_RNA) where: Base-Base interactions energy: -414.243 where: short stacking energy: -179.809 Base-Backbone interact. energy: -1.013 local terms energy: -195.602458 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -55.470 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -552.075446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.075446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.080813 (E_RNA) where: Base-Base interactions energy: -385.281 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.534 local terms energy: -167.265643 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -51.003 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: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -743.044877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.044877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.207847 (E_RNA) where: Base-Base interactions energy: -517.143 where: short stacking energy: -227.987 Base-Backbone interact. energy: -1.915 local terms energy: -224.149512 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -62.515 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -724.168234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.168234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.438578 (E_RNA) where: Base-Base interactions energy: -507.229 where: short stacking energy: -237.261 Base-Backbone interact. energy: -0.442 local terms energy: -216.768336 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -64.916 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -682.668278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.668278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.132719 (E_RNA) where: Base-Base interactions energy: -478.052 where: short stacking energy: -213.000 Base-Backbone interact. energy: -0.706 local terms energy: -204.374326 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -678.191846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.191846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.505401 (E_RNA) where: Base-Base interactions energy: -458.009 where: short stacking energy: -212.161 Base-Backbone interact. energy: 1.071 local terms energy: -221.566867 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -63.204 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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -647.363164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.363164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.936535 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -202.601 Base-Backbone interact. energy: -0.642 local terms energy: -215.451803 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -60.428 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: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -643.468779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.468779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.313710 (E_RNA) where: Base-Base interactions energy: -441.155 where: short stacking energy: -189.951 Base-Backbone interact. energy: -0.755 local terms energy: -202.403922 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -55.084 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -628.924567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.924567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.183595 (E_RNA) where: Base-Base interactions energy: -435.244 where: short stacking energy: -194.425 Base-Backbone interact. energy: -0.150 local terms energy: -193.789526 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -624.509792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.509792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.338870 (E_RNA) where: Base-Base interactions energy: -434.910 where: short stacking energy: -201.961 Base-Backbone interact. energy: 0.319 local terms energy: -190.748259 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -58.215 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -575.414721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.414721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.369244 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -185.692 Base-Backbone interact. energy: -0.968 local terms energy: -167.711824 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -53.776 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -558.457924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.457924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.058590 (E_RNA) where: Base-Base interactions energy: -385.110 where: short stacking energy: -167.335 Base-Backbone interact. energy: 0.648 local terms energy: -174.596514 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -45.659 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: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -734.133040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.133040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.415728 (E_RNA) where: Base-Base interactions energy: -520.414 where: short stacking energy: -225.564 Base-Backbone interact. energy: -1.329 local terms energy: -212.672975 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -62.597 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: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -709.700874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.700874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.189664 (E_RNA) where: Base-Base interactions energy: -480.349 where: short stacking energy: -231.223 Base-Backbone interact. energy: -0.396 local terms energy: -229.444413 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -685.417501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.417501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.183448 (E_RNA) where: Base-Base interactions energy: -464.922 where: short stacking energy: -211.574 Base-Backbone interact. energy: -0.056 local terms energy: -221.205455 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -61.464 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -661.723144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.723144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.013611 (E_RNA) where: Base-Base interactions energy: -457.485 where: short stacking energy: -208.914 Base-Backbone interact. energy: 0.460 local terms energy: -204.988410 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -56.407 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: 347 Temperature: 1.100000 Total energy: -656.568296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.568296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.082083 (E_RNA) where: Base-Base interactions energy: -439.839 where: short stacking energy: -193.693 Base-Backbone interact. energy: -0.404 local terms energy: -216.838477 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -63.372 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -668.752749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.752749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.008845 (E_RNA) where: Base-Base interactions energy: -457.919 where: short stacking energy: -204.601 Base-Backbone interact. energy: -2.868 local terms energy: -208.221592 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -607.768272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.768272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.514383 (E_RNA) where: Base-Base interactions energy: -416.957 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.104 local terms energy: -191.452920 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -617.159731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.159731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.298153 (E_RNA) where: Base-Base interactions energy: -423.726 where: short stacking energy: -189.277 Base-Backbone interact. energy: -1.055 local terms energy: -193.517164 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -582.992883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.566726 (E_RNA) where: Base-Base interactions energy: -412.529 where: short stacking energy: -175.444 Base-Backbone interact. energy: -0.888 local terms energy: -170.150378 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -569.754877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.754877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.458122 (E_RNA) where: Base-Base interactions energy: -399.180 where: short stacking energy: -176.037 Base-Backbone interact. energy: -0.271 local terms energy: -171.007070 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -734.126690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.126690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.218809 (E_RNA) where: Base-Base interactions energy: -506.474 where: short stacking energy: -241.079 Base-Backbone interact. energy: -0.064 local terms energy: -227.680300 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -67.070 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -734.466618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.466618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.997850 (E_RNA) where: Base-Base interactions energy: -519.332 where: short stacking energy: -229.912 Base-Backbone interact. energy: 0.627 local terms energy: -216.293360 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -681.343936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.343936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.063718 (E_RNA) where: Base-Base interactions energy: -470.586 where: short stacking energy: -216.057 Base-Backbone interact. energy: -1.185 local terms energy: -210.292574 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -63.838 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: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -694.469254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.469254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.966537 (E_RNA) where: Base-Base interactions energy: -472.335 where: short stacking energy: -218.702 Base-Backbone interact. energy: -0.180 local terms energy: -222.451370 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -65.435 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: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -666.736660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.736660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.037641 (E_RNA) where: Base-Base interactions energy: -455.483 where: short stacking energy: -211.766 Base-Backbone interact. energy: -0.804 local terms energy: -210.751542 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -60.812 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: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -653.310566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.310566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.436536 (E_RNA) where: Base-Base interactions energy: -433.686 where: short stacking energy: -202.525 Base-Backbone interact. energy: -0.538 local terms energy: -220.212849 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -62.311 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: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -635.941938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.941938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.397106 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -202.140 Base-Backbone interact. energy: -0.498 local terms energy: -202.205475 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -60.760 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -602.219427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.219427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.725448 (E_RNA) where: Base-Base interactions energy: -414.071 where: short stacking energy: -177.243 Base-Backbone interact. energy: -0.555 local terms energy: -188.100147 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -47.834 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: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -606.515237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.515237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.157625 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -187.486 Base-Backbone interact. energy: 1.573 local terms energy: -182.408325 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -55.203 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: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -560.338636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.338636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.439838 (E_RNA) where: Base-Base interactions energy: -385.078 where: short stacking energy: -179.105 Base-Backbone interact. energy: 0.498 local terms energy: -176.859711 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -41.875 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: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -732.331108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.331108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.752646 (E_RNA) where: Base-Base interactions energy: -498.838 where: short stacking energy: -230.821 Base-Backbone interact. energy: -0.581 local terms energy: -234.333680 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -67.848 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -728.705032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.705032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.913981 (E_RNA) where: Base-Base interactions energy: -505.486 where: short stacking energy: -220.019 Base-Backbone interact. energy: -0.339 local terms energy: -223.088933 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -64.990 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -679.525934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.525934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.981882 (E_RNA) where: Base-Base interactions energy: -458.200 where: short stacking energy: -199.878 Base-Backbone interact. energy: -0.106 local terms energy: -221.676030 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -58.418 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: 349 Temperature: 1.050000 Total energy: -693.131135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.131135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.809087 (E_RNA) where: Base-Base interactions energy: -484.136 where: short stacking energy: -210.065 Base-Backbone interact. energy: -0.531 local terms energy: -209.141831 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -53.161 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: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -666.213629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.213629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.762443 (E_RNA) where: Base-Base interactions energy: -464.890 where: short stacking energy: -202.961 Base-Backbone interact. energy: -0.176 local terms energy: -201.697019 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -56.693 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: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -646.522382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.522382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.783276 (E_RNA) where: Base-Base interactions energy: -454.314 where: short stacking energy: -197.731 Base-Backbone interact. energy: -0.799 local terms energy: -191.669835 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -53.176 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -639.602984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.602984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.983252 (E_RNA) where: Base-Base interactions energy: -446.620 where: short stacking energy: -196.298 Base-Backbone interact. energy: -0.044 local terms energy: -193.319766 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -601.008834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.008834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.445399 (E_RNA) where: Base-Base interactions energy: -406.302 where: short stacking energy: -181.848 Base-Backbone interact. energy: 0.693 local terms energy: -195.836366 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -54.866 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -579.600454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.600454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.521432 (E_RNA) where: Base-Base interactions energy: -402.797 where: short stacking energy: -173.145 Base-Backbone interact. energy: 0.685 local terms energy: -179.409476 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -570.661116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.661116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.091556 (E_RNA) where: Base-Base interactions energy: -406.068 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.154 local terms energy: -164.868947 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -45.703 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: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -733.441985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.441985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.796408 (E_RNA) where: Base-Base interactions energy: -499.723 where: short stacking energy: -228.598 Base-Backbone interact. energy: 0.253 local terms energy: -234.327076 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -66.428 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -707.026001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.026001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.344460 (E_RNA) where: Base-Base interactions energy: -491.347 where: short stacking energy: -224.313 Base-Backbone interact. energy: 0.799 local terms energy: -216.796526 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -63.356 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: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -683.874519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.874519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.182818 (E_RNA) where: Base-Base interactions energy: -490.583 where: short stacking energy: -203.828 Base-Backbone interact. energy: -0.654 local terms energy: -192.945673 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -670.061493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.061493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.881261 (E_RNA) where: Base-Base interactions energy: -465.727 where: short stacking energy: -211.492 Base-Backbone interact. energy: 1.399 local terms energy: -206.553286 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -55.247 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: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -677.567667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.567667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.904408 (E_RNA) where: Base-Base interactions energy: -468.358 where: short stacking energy: -211.336 Base-Backbone interact. energy: 1.293 local terms energy: -210.839048 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -64.708 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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -640.059388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.059388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.610547 (E_RNA) where: Base-Base interactions energy: -446.202 where: short stacking energy: -206.785 Base-Backbone interact. energy: -0.934 local terms energy: -193.475253 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -58.044 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -627.412230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.412230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.708667 (E_RNA) where: Base-Base interactions energy: -440.566 where: short stacking energy: -199.229 Base-Backbone interact. energy: 1.065 local terms energy: -188.208177 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -605.808927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.808927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.405882 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -186.165 Base-Backbone interact. energy: -0.736 local terms energy: -178.041591 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -58.035 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: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -584.472629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.472629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783895 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -182.159 Base-Backbone interact. energy: -2.139 local terms energy: -168.646499 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -578.612130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.612130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.363837 (E_RNA) where: Base-Base interactions energy: -391.359 where: short stacking energy: -174.043 Base-Backbone interact. energy: -0.175 local terms energy: -187.830050 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -731.729594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.729594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.081541 (E_RNA) where: Base-Base interactions energy: -511.918 where: short stacking energy: -224.067 Base-Backbone interact. energy: 0.252 local terms energy: -220.415490 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -64.643 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -703.197917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.197917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.741435 (E_RNA) where: Base-Base interactions energy: -475.448 where: short stacking energy: -230.276 Base-Backbone interact. energy: -0.095 local terms energy: -228.198563 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -62.321 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -686.837558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.837558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.090846 (E_RNA) where: Base-Base interactions energy: -480.388 where: short stacking energy: -217.568 Base-Backbone interact. energy: -1.374 local terms energy: -205.328305 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -695.140799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.140799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.801573 (E_RNA) where: Base-Base interactions energy: -471.717 where: short stacking energy: -225.908 Base-Backbone interact. energy: -0.435 local terms energy: -223.650282 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -64.857 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: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -654.146961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.146961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.161257 (E_RNA) where: Base-Base interactions energy: -443.133 where: short stacking energy: -196.363 Base-Backbone interact. energy: -0.251 local terms energy: -211.776596 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -55.333 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: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -637.448539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.448539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.724961 (E_RNA) where: Base-Base interactions energy: -439.787 where: short stacking energy: -199.012 Base-Backbone interact. energy: -1.886 local terms energy: -196.051301 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -55.494 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -641.660648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.660648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.344585 (E_RNA) where: Base-Base interactions energy: -442.877 where: short stacking energy: -208.374 Base-Backbone interact. energy: -0.693 local terms energy: -198.774419 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -585.148402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.148402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.250319 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -180.434 Base-Backbone interact. energy: 0.655 local terms energy: -180.479108 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -47.983 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -595.077781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.077781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.206676 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -177.858 Base-Backbone interact. energy: -1.537 local terms energy: -191.009460 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -595.236935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.236935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.154255 (E_RNA) where: Base-Base interactions energy: -419.631 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.704 local terms energy: -175.819208 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -49.754 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -739.530661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.530661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.888762 (E_RNA) where: Base-Base interactions energy: -512.983 where: short stacking energy: -227.593 Base-Backbone interact. energy: -1.014 local terms energy: -225.891344 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -60.923 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -713.641237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.641237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.906649 (E_RNA) where: Base-Base interactions energy: -478.730 where: short stacking energy: -232.830 Base-Backbone interact. energy: -0.645 local terms energy: -234.531483 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -68.374 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -715.617308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.617308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.866517 (E_RNA) where: Base-Base interactions energy: -494.180 where: short stacking energy: -237.212 Base-Backbone interact. energy: -0.614 local terms energy: -221.072730 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -64.906 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -682.480884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.480884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.117954 (E_RNA) where: Base-Base interactions energy: -473.785 where: short stacking energy: -218.931 Base-Backbone interact. energy: -0.349 local terms energy: -208.984146 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -58.335 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: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -655.514407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.514407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.990462 (E_RNA) where: Base-Base interactions energy: -458.320 where: short stacking energy: -197.280 Base-Backbone interact. energy: -0.910 local terms energy: -196.760241 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -58.277 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -641.367670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.367670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.488743 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -193.755 Base-Backbone interact. energy: -0.062 local terms energy: -205.043132 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -618.693635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.693635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.387967 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -201.479 Base-Backbone interact. energy: 0.656 local terms energy: -185.122835 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -49.791 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: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -593.609619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.609619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.369876 (E_RNA) where: Base-Base interactions energy: -405.952 where: short stacking energy: -186.420 Base-Backbone interact. energy: -1.142 local terms energy: -188.276818 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -577.315095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.429523 (E_RNA) where: Base-Base interactions energy: -392.219 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.075 local terms energy: -186.135470 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -577.837479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.837479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.342946 (E_RNA) where: Base-Base interactions energy: -400.735 where: short stacking energy: -176.190 Base-Backbone interact. energy: -1.238 local terms energy: -177.370134 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -52.345 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -733.607511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.607511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.725739 (E_RNA) where: Base-Base interactions energy: -508.546 where: short stacking energy: -227.473 Base-Backbone interact. energy: -0.509 local terms energy: -224.671540 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -714.435601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.435601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.473468 (E_RNA) where: Base-Base interactions energy: -489.376 where: short stacking energy: -224.982 Base-Backbone interact. energy: -0.741 local terms energy: -224.357395 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -68.561 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -690.166603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.166603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.708297 (E_RNA) where: Base-Base interactions energy: -469.483 where: short stacking energy: -223.552 Base-Backbone interact. energy: -0.023 local terms energy: -221.202334 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -64.352 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: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -672.939745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.939745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.347082 (E_RNA) where: Base-Base interactions energy: -453.401 where: short stacking energy: -198.423 Base-Backbone interact. energy: -0.647 local terms energy: -219.299328 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -57.171 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: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -666.175783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.175783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.783755 (E_RNA) where: Base-Base interactions energy: -451.165 where: short stacking energy: -213.678 Base-Backbone interact. energy: -0.158 local terms energy: -215.460187 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -649.239763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.239763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.826162 (E_RNA) where: Base-Base interactions energy: -447.076 where: short stacking energy: -203.245 Base-Backbone interact. energy: 3.039 local terms energy: -205.789305 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -647.432525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.432525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.168698 (E_RNA) where: Base-Base interactions energy: -451.631 where: short stacking energy: -203.481 Base-Backbone interact. energy: 0.175 local terms energy: -196.713164 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -616.938098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.938098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.246472 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -184.147 Base-Backbone interact. energy: -0.436 local terms energy: -192.355687 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -543.625777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.625777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.487889 (E_RNA) where: Base-Base interactions energy: -383.907 where: short stacking energy: -173.551 Base-Backbone interact. energy: 1.895 local terms energy: -163.476512 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -46.668 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: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -559.582950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.582950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.097854 (E_RNA) where: Base-Base interactions energy: -378.340 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.289 local terms energy: -181.468814 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -48.698 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -739.139914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.139914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.331893 (E_RNA) where: Base-Base interactions energy: -502.237 where: short stacking energy: -240.954 Base-Backbone interact. energy: -1.129 local terms energy: -235.965638 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -70.208 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -730.053185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.053185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.157539 (E_RNA) where: Base-Base interactions energy: -501.374 where: short stacking energy: -224.825 Base-Backbone interact. energy: -1.324 local terms energy: -227.459573 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -684.992843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.992843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.476034 (E_RNA) where: Base-Base interactions energy: -461.339 where: short stacking energy: -219.852 Base-Backbone interact. energy: -0.821 local terms energy: -223.315487 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -680.109099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.109099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.435162 (E_RNA) where: Base-Base interactions energy: -471.934 where: short stacking energy: -205.380 Base-Backbone interact. energy: 0.393 local terms energy: -208.894181 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -55.804 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: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -677.880787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.880787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.050804 (E_RNA) where: Base-Base interactions energy: -472.730 where: short stacking energy: -218.040 Base-Backbone interact. energy: -0.667 local terms energy: -204.653418 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -61.425 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -648.131189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.131189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.756639 (E_RNA) where: Base-Base interactions energy: -453.154 where: short stacking energy: -206.564 Base-Backbone interact. energy: 0.061 local terms energy: -195.663468 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -634.388011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.388011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.861679 (E_RNA) where: Base-Base interactions energy: -443.874 where: short stacking energy: -195.253 Base-Backbone interact. energy: -1.088 local terms energy: -189.900459 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -59.454 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: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -626.112658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.112658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.586099 (E_RNA) where: Base-Base interactions energy: -429.886 where: short stacking energy: -191.269 Base-Backbone interact. energy: -0.242 local terms energy: -196.458151 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -53.554 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: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -548.972234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.972234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.920402 (E_RNA) where: Base-Base interactions energy: -390.718 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.991 local terms energy: -158.211218 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -575.551889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.551889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.620467 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -170.217 Base-Backbone interact. energy: -1.015 local terms energy: -178.591974 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -720.719346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.719346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.891406 (E_RNA) where: Base-Base interactions energy: -495.582 where: short stacking energy: -225.906 Base-Backbone interact. energy: -0.146 local terms energy: -225.163139 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -66.807 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -728.150847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.150847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.482090 (E_RNA) where: Base-Base interactions energy: -504.188 where: short stacking energy: -229.024 Base-Backbone interact. energy: 1.135 local terms energy: -225.429430 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -59.104 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -690.519902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.519902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.820119 (E_RNA) where: Base-Base interactions energy: -478.501 where: short stacking energy: -220.878 Base-Backbone interact. energy: -0.058 local terms energy: -212.261372 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -55.060 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -679.993519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.993519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.334237 (E_RNA) where: Base-Base interactions energy: -476.934 where: short stacking energy: -217.047 Base-Backbone interact. energy: -0.601 local terms energy: -202.799477 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -58.511 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -671.213988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.213988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.501797 (E_RNA) where: Base-Base interactions energy: -457.592 where: short stacking energy: -208.753 Base-Backbone interact. energy: 1.396 local terms energy: -215.306319 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -61.358 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -644.293587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.293587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.488612 (E_RNA) where: Base-Base interactions energy: -447.455 where: short stacking energy: -217.971 Base-Backbone interact. energy: -0.220 local terms energy: -197.813323 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -622.521799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.521799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.423363 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -175.121 Base-Backbone interact. energy: -0.878 local terms energy: -201.756226 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -614.837120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.837120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.295469 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -188.565 Base-Backbone interact. energy: -1.819 local terms energy: -188.368377 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -53.071 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: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -551.230368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.230368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.649044 (E_RNA) where: Base-Base interactions energy: -388.967 where: short stacking energy: -160.632 Base-Backbone interact. energy: -1.763 local terms energy: -160.918485 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -44.301 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: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -566.213044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.213044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.750162 (E_RNA) where: Base-Base interactions energy: -383.187 where: short stacking energy: -166.760 Base-Backbone interact. energy: 0.170 local terms energy: -183.733782 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -46.446 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: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -737.021510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.021510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.346104 (E_RNA) where: Base-Base interactions energy: -508.862 where: short stacking energy: -227.437 Base-Backbone interact. energy: -0.971 local terms energy: -227.512943 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -61.383 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -713.232993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.232993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.883996 (E_RNA) where: Base-Base interactions energy: -493.246 where: short stacking energy: -227.213 Base-Backbone interact. energy: -0.886 local terms energy: -219.751876 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -66.325 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: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -696.234104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.234104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.867307 (E_RNA) where: Base-Base interactions energy: -483.106 where: short stacking energy: -214.239 Base-Backbone interact. energy: -0.240 local terms energy: -213.520982 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -670.381565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.381565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.684842 (E_RNA) where: Base-Base interactions energy: -458.835 where: short stacking energy: -220.726 Base-Backbone interact. energy: -0.244 local terms energy: -211.605627 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -58.138 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: 356 Temperature: 1.100000 Total energy: -658.851612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.851612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.248336 (E_RNA) where: Base-Base interactions energy: -446.233 where: short stacking energy: -203.987 Base-Backbone interact. energy: -0.224 local terms energy: -212.791621 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -54.756 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: 356 Temperature: 1.150000 Total energy: -634.145652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.145652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.575429 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -188.686 Base-Backbone interact. energy: 1.120 local terms energy: -198.742321 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -49.694 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: 356 Temperature: 1.200000 Total energy: -622.552304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.552304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.013777 (E_RNA) where: Base-Base interactions energy: -430.160 where: short stacking energy: -200.269 Base-Backbone interact. energy: -0.698 local terms energy: -192.155607 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -56.652 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -615.626038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.626038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.315711 (E_RNA) where: Base-Base interactions energy: -439.281 where: short stacking energy: -190.473 Base-Backbone interact. energy: -0.974 local terms energy: -176.060758 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -54.029 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -609.144521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.144521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.989426 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -200.857 Base-Backbone interact. energy: 1.522 local terms energy: -181.412983 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -58.050 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: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -552.157479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.157479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.350909 (E_RNA) where: Base-Base interactions energy: -387.540 where: short stacking energy: -175.606 Base-Backbone interact. energy: 5.614 local terms energy: -172.425150 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 2.193 (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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -740.072745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.072745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.293881 (E_RNA) where: Base-Base interactions energy: -515.092 where: short stacking energy: -230.088 Base-Backbone interact. energy: -1.465 local terms energy: -223.736998 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -65.250 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -715.401212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.401212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.083496 (E_RNA) where: Base-Base interactions energy: -476.810 where: short stacking energy: -221.120 Base-Backbone interact. energy: 0.340 local terms energy: -239.613638 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -67.937 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -683.250755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.250755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.842783 (E_RNA) where: Base-Base interactions energy: -469.132 where: short stacking energy: -207.158 Base-Backbone interact. energy: 0.209 local terms energy: -214.920344 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -59.349 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -678.378097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.378097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.295338 (E_RNA) where: Base-Base interactions energy: -459.591 where: short stacking energy: -211.535 Base-Backbone interact. energy: -0.009 local terms energy: -219.695095 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -61.189 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: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -670.493145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.493145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.525310 (E_RNA) where: Base-Base interactions energy: -466.976 where: short stacking energy: -206.671 Base-Backbone interact. energy: -0.799 local terms energy: -202.749591 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -57.880 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -655.961256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.961256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.042280 (E_RNA) where: Base-Base interactions energy: -465.940 where: short stacking energy: -204.087 Base-Backbone interact. energy: -0.034 local terms energy: -190.068824 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -63.427 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: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -630.657968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.657968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.038950 (E_RNA) where: Base-Base interactions energy: -433.757 where: short stacking energy: -191.063 Base-Backbone interact. energy: -0.050 local terms energy: -198.231239 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -615.317680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.317680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.274643 (E_RNA) where: Base-Base interactions energy: -428.289 where: short stacking energy: -203.016 Base-Backbone interact. energy: -0.036 local terms energy: -188.950039 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -56.138 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -605.451495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.451495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.415394 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -182.480 Base-Backbone interact. energy: -0.880 local terms energy: -193.680521 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -55.631 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: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -575.938942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.938942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330620 (E_RNA) where: Base-Base interactions energy: -403.873 where: short stacking energy: -183.421 Base-Backbone interact. energy: -0.175 local terms energy: -174.282742 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -743.988604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.988604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.187720 (E_RNA) where: Base-Base interactions energy: -518.626 where: short stacking energy: -233.095 Base-Backbone interact. energy: -0.239 local terms energy: -225.322689 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -62.890 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -716.174475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.174475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.425191 (E_RNA) where: Base-Base interactions energy: -494.654 where: short stacking energy: -229.426 Base-Backbone interact. energy: -0.188 local terms energy: -221.583305 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -65.064 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -693.952699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.952699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.265072 (E_RNA) where: Base-Base interactions energy: -480.420 where: short stacking energy: -221.785 Base-Backbone interact. energy: -0.761 local terms energy: -213.084049 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -58.224 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -665.841508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.841508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.552833 (E_RNA) where: Base-Base interactions energy: -465.130 where: short stacking energy: -207.099 Base-Backbone interact. energy: 1.153 local terms energy: -202.576084 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -59.540 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: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -660.601819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.601819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.504924 (E_RNA) where: Base-Base interactions energy: -462.959 where: short stacking energy: -206.161 Base-Backbone interact. energy: -0.138 local terms energy: -198.408163 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -54.549 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -647.519673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.519673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.230376 (E_RNA) where: Base-Base interactions energy: -442.852 where: short stacking energy: -194.732 Base-Backbone interact. energy: -1.664 local terms energy: -203.714518 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -55.183 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: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -613.799950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.799950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.094515 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -173.828 Base-Backbone interact. energy: 0.252 local terms energy: -195.919645 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -612.359560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.359560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.658150 (E_RNA) where: Base-Base interactions energy: -432.064 where: short stacking energy: -200.017 Base-Backbone interact. energy: -0.218 local terms energy: -180.376310 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -59.108 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -582.608159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.608159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.083617 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -164.223 Base-Backbone interact. energy: 3.647 local terms energy: -184.954062 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -551.707863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.707863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.061390 (E_RNA) where: Base-Base interactions energy: -361.142 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.536 local terms energy: -191.382589 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -49.796 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: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -736.607823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.607823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.149238 (E_RNA) where: Base-Base interactions energy: -507.108 where: short stacking energy: -235.007 Base-Backbone interact. energy: -0.305 local terms energy: -229.736262 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -66.371 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -707.825831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.825831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.393953 (E_RNA) where: Base-Base interactions energy: -482.327 where: short stacking energy: -221.020 Base-Backbone interact. energy: -0.648 local terms energy: -225.419772 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -688.217718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.217718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.445047 (E_RNA) where: Base-Base interactions energy: -473.339 where: short stacking energy: -210.325 Base-Backbone interact. energy: -0.093 local terms energy: -215.013828 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -62.507 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -671.324123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.324123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.895223 (E_RNA) where: Base-Base interactions energy: -459.932 where: short stacking energy: -210.042 Base-Backbone interact. energy: -0.652 local terms energy: -211.311758 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -61.857 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -655.301465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.301465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.481394 (E_RNA) where: Base-Base interactions energy: -460.555 where: short stacking energy: -197.899 Base-Backbone interact. energy: -0.076 local terms energy: -194.850430 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -651.540899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.540899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.328812 (E_RNA) where: Base-Base interactions energy: -458.898 where: short stacking energy: -204.773 Base-Backbone interact. energy: 0.097 local terms energy: -193.527821 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -60.713 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -625.407469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.407469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.973003 (E_RNA) where: Base-Base interactions energy: -423.961 where: short stacking energy: -197.633 Base-Backbone interact. energy: 1.188 local terms energy: -203.199288 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -56.663 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: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -606.707975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.707975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.048317 (E_RNA) where: Base-Base interactions energy: -416.754 where: short stacking energy: -179.309 Base-Backbone interact. energy: -0.184 local terms energy: -190.110551 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -595.139977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.139977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.808095 (E_RNA) where: Base-Base interactions energy: -413.655 where: short stacking energy: -184.354 Base-Backbone interact. energy: -1.595 local terms energy: -180.557893 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -51.566 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: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -607.177370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.177370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.657449 (E_RNA) where: Base-Base interactions energy: -412.545 where: short stacking energy: -183.304 Base-Backbone interact. energy: -2.162 local terms energy: -193.951124 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -721.932738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.932738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.252001 (E_RNA) where: Base-Base interactions energy: -486.735 where: short stacking energy: -230.289 Base-Backbone interact. energy: -0.131 local terms energy: -235.385646 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -64.245 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -727.111459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.111459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.298577 (E_RNA) where: Base-Base interactions energy: -505.973 where: short stacking energy: -219.818 Base-Backbone interact. energy: -0.649 local terms energy: -220.676506 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -58.908 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -675.729888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.729888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.040975 (E_RNA) where: Base-Base interactions energy: -472.407 where: short stacking energy: -208.508 Base-Backbone interact. energy: -0.059 local terms energy: -203.575069 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -55.653 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -677.101160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.101160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.532740 (E_RNA) where: Base-Base interactions energy: -465.131 where: short stacking energy: -207.306 Base-Backbone interact. energy: 0.920 local terms energy: -213.321549 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -63.439 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -646.674929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.674929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.210747 (E_RNA) where: Base-Base interactions energy: -448.898 where: short stacking energy: -205.854 Base-Backbone interact. energy: -1.342 local terms energy: -196.970652 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -51.328 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: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -650.607908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.607908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.036509 (E_RNA) where: Base-Base interactions energy: -448.005 where: short stacking energy: -206.812 Base-Backbone interact. energy: -0.269 local terms energy: -202.762522 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -56.933 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -620.525779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.525779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.451047 (E_RNA) where: Base-Base interactions energy: -417.708 where: short stacking energy: -185.517 Base-Backbone interact. energy: -1.170 local terms energy: -202.572673 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -54.734 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: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -612.859390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.859390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.399873 (E_RNA) where: Base-Base interactions energy: -425.326 where: short stacking energy: -176.201 Base-Backbone interact. energy: -0.136 local terms energy: -187.937103 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -50.395 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: 360 Temperature: 1.300000 Total energy: -583.812010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.812010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900640 (E_RNA) where: Base-Base interactions energy: -387.759 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.240 local terms energy: -196.901570 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -54.575 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -567.043933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.043933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.704110 (E_RNA) where: Base-Base interactions energy: -397.907 where: short stacking energy: -169.028 Base-Backbone interact. energy: -1.778 local terms energy: -168.019335 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -724.759640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.759640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.935457 (E_RNA) where: Base-Base interactions energy: -488.069 where: short stacking energy: -224.762 Base-Backbone interact. energy: 0.080 local terms energy: -236.946371 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -57.136 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -725.475436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.475436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.594439 (E_RNA) where: Base-Base interactions energy: -514.801 where: short stacking energy: -221.779 Base-Backbone interact. energy: -0.560 local terms energy: -210.232875 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -63.207 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -686.609320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.609320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.122466 (E_RNA) where: Base-Base interactions energy: -469.043 where: short stacking energy: -214.786 Base-Backbone interact. energy: -0.454 local terms energy: -217.625176 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -54.838 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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -664.749817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.749817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.957164 (E_RNA) where: Base-Base interactions energy: -471.622 where: short stacking energy: -213.763 Base-Backbone interact. energy: -1.166 local terms energy: -192.169596 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -57.845 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: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -666.484654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.484654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.818248 (E_RNA) where: Base-Base interactions energy: -464.026 where: short stacking energy: -202.648 Base-Backbone interact. energy: -0.424 local terms energy: -202.368172 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -54.220 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: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -649.744989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.744989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.026991 (E_RNA) where: Base-Base interactions energy: -449.971 where: short stacking energy: -210.874 Base-Backbone interact. energy: -0.134 local terms energy: -199.922024 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -57.012 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: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -631.069218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.069218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.771194 (E_RNA) where: Base-Base interactions energy: -445.888 where: short stacking energy: -191.391 Base-Backbone interact. energy: -1.000 local terms energy: -184.882783 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -50.526 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: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -614.704181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.704181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.375101 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -182.216 Base-Backbone interact. energy: -0.518 local terms energy: -190.483786 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.642 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: 361 Temperature: 1.300000 Total energy: -612.733912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.733912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.961900 (E_RNA) where: Base-Base interactions energy: -428.941 where: short stacking energy: -188.710 Base-Backbone interact. energy: -0.390 local terms energy: -183.631379 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -56.383 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -586.387603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.387603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885520 (E_RNA) where: Base-Base interactions energy: -403.912 where: short stacking energy: -175.640 Base-Backbone interact. energy: -0.519 local terms energy: -182.454724 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -53.549 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -718.249469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.249469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.697779 (E_RNA) where: Base-Base interactions energy: -495.702 where: short stacking energy: -222.426 Base-Backbone interact. energy: -1.014 local terms energy: -221.981398 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -60.182 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -721.832315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.832315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.008621 (E_RNA) where: Base-Base interactions energy: -501.897 where: short stacking energy: -229.550 Base-Backbone interact. energy: 0.200 local terms energy: -220.311958 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -67.039 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -681.199354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.199354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.968873 (E_RNA) where: Base-Base interactions energy: -457.608 where: short stacking energy: -212.568 Base-Backbone interact. energy: -0.311 local terms energy: -224.050257 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -65.424 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -675.343523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.343523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.835744 (E_RNA) where: Base-Base interactions energy: -470.818 where: short stacking energy: -218.354 Base-Backbone interact. energy: -0.329 local terms energy: -204.689389 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -57.128 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: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -666.361499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.361499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.561392 (E_RNA) where: Base-Base interactions energy: -464.328 where: short stacking energy: -210.662 Base-Backbone interact. energy: -0.716 local terms energy: -201.517483 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -54.891 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -624.036010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.036010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.383509 (E_RNA) where: Base-Base interactions energy: -431.377 where: short stacking energy: -193.136 Base-Backbone interact. energy: -0.747 local terms energy: -192.259309 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -58.448 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -640.925737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.925737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.002834 (E_RNA) where: Base-Base interactions energy: -461.535 where: short stacking energy: -183.638 Base-Backbone interact. energy: 0.740 local terms energy: -180.207533 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -647.264856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.264856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.891764 (E_RNA) where: Base-Base interactions energy: -452.696 where: short stacking energy: -205.731 Base-Backbone interact. energy: -0.626 local terms energy: -194.569720 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -61.157 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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -590.246152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.032958 (E_RNA) where: Base-Base interactions energy: -411.432 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.057 local terms energy: -179.543974 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -547.068684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.068684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.711947 (E_RNA) where: Base-Base interactions energy: -391.409 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.306 local terms energy: -155.997230 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -714.468712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.468712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.575928 (E_RNA) where: Base-Base interactions energy: -506.266 where: short stacking energy: -233.728 Base-Backbone interact. energy: -0.014 local terms energy: -208.295565 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -59.131 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -733.349723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.349723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.437577 (E_RNA) where: Base-Base interactions energy: -498.641 where: short stacking energy: -228.574 Base-Backbone interact. energy: -0.338 local terms energy: -234.459132 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -68.013 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: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -672.240123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.240123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.038433 (E_RNA) where: Base-Base interactions energy: -469.011 where: short stacking energy: -214.823 Base-Backbone interact. energy: 2.069 local terms energy: -206.096430 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -54.532 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: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -685.738940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.738940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.690222 (E_RNA) where: Base-Base interactions energy: -465.280 where: short stacking energy: -217.697 Base-Backbone interact. energy: -0.104 local terms energy: -221.306029 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -64.471 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -652.861914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.861914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.915152 (E_RNA) where: Base-Base interactions energy: -438.272 where: short stacking energy: -200.453 Base-Backbone interact. energy: -0.989 local terms energy: -218.653764 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -60.483 Dist. restrs. and SS energy: 5.053 (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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -640.274762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.274762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.430080 (E_RNA) where: Base-Base interactions energy: -446.243 where: short stacking energy: -201.737 Base-Backbone interact. energy: -0.065 local terms energy: -194.122422 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -57.313 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -621.507686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.507686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.829652 (E_RNA) where: Base-Base interactions energy: -429.312 where: short stacking energy: -185.430 Base-Backbone interact. energy: 0.327 local terms energy: -192.845291 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -631.269782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.269782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.028297 (E_RNA) where: Base-Base interactions energy: -449.814 where: short stacking energy: -203.760 Base-Backbone interact. energy: 1.006 local terms energy: -183.219581 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -55.867 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: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -582.805280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.805280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.857392 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.587 local terms energy: -189.131144 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -572.215503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.215503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.284844 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -172.822 Base-Backbone interact. energy: -2.541 local terms energy: -169.600444 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -735.675518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.675518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.197186 (E_RNA) where: Base-Base interactions energy: -496.792 where: short stacking energy: -224.427 Base-Backbone interact. energy: -0.346 local terms energy: -239.059781 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -64.274 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: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -720.704296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.704296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.996467 (E_RNA) where: Base-Base interactions energy: -500.996 where: short stacking energy: -235.311 Base-Backbone interact. energy: -0.239 local terms energy: -219.761093 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -63.442 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -687.678047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.678047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.443193 (E_RNA) where: Base-Base interactions energy: -478.072 where: short stacking energy: -210.796 Base-Backbone interact. energy: -0.189 local terms energy: -210.181653 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -60.603 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: 364 Temperature: 1.050000 Total energy: -684.536964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.536964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.895928 (E_RNA) where: Base-Base interactions energy: -475.685 where: short stacking energy: -218.667 Base-Backbone interact. energy: -0.942 local terms energy: -208.269632 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -639.880065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.880065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.548781 (E_RNA) where: Base-Base interactions energy: -445.099 where: short stacking energy: -194.182 Base-Backbone interact. energy: -0.441 local terms energy: -195.008674 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -54.552 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -631.184614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.184614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.696264 (E_RNA) where: Base-Base interactions energy: -433.565 where: short stacking energy: -196.617 Base-Backbone interact. energy: -0.225 local terms energy: -197.906448 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -617.267593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.267593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.830669 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -181.605 Base-Backbone interact. energy: -1.328 local terms energy: -190.503979 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -53.760 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: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -609.290011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.290011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.381145 (E_RNA) where: Base-Base interactions energy: -420.538 where: short stacking energy: -174.368 Base-Backbone interact. energy: 0.773 local terms energy: -192.616865 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -597.226030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.852575 (E_RNA) where: Base-Base interactions energy: -424.205 where: short stacking energy: -188.804 Base-Backbone interact. energy: -0.434 local terms energy: -173.213182 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -59.097 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -573.570892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.570892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.030364 (E_RNA) where: Base-Base interactions energy: -401.425 where: short stacking energy: -179.084 Base-Backbone interact. energy: -0.170 local terms energy: -173.435177 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -725.366435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.366435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.511350 (E_RNA) where: Base-Base interactions energy: -498.633 where: short stacking energy: -220.906 Base-Backbone interact. energy: 0.342 local terms energy: -227.220851 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -61.183 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -706.889990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.889990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.332252 (E_RNA) where: Base-Base interactions energy: -478.429 where: short stacking energy: -224.549 Base-Backbone interact. energy: -0.535 local terms energy: -228.367921 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -60.997 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -698.100646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.100646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.617973 (E_RNA) where: Base-Base interactions energy: -474.656 where: short stacking energy: -215.662 Base-Backbone interact. energy: -0.334 local terms energy: -223.628470 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -63.868 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -665.330198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.330198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.841400 (E_RNA) where: Base-Base interactions energy: -469.419 where: short stacking energy: -205.762 Base-Backbone interact. energy: 0.724 local terms energy: -197.145850 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -58.895 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -667.124515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.124515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.684286 (E_RNA) where: Base-Base interactions energy: -461.740 where: short stacking energy: -205.529 Base-Backbone interact. energy: -0.042 local terms energy: -205.903068 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -58.223 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -651.829274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.829274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.982542 (E_RNA) where: Base-Base interactions energy: -441.847 where: short stacking energy: -196.597 Base-Backbone interact. energy: -1.034 local terms energy: -209.101672 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -66.057 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -618.977617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.977617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.274214 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -195.699 Base-Backbone interact. energy: -0.431 local terms energy: -193.137979 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -55.058 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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -624.821462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.821462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.164821 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -206.049 Base-Backbone interact. energy: -0.229 local terms energy: -186.480135 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -56.896 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: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -594.396876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.396876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.422676 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -191.199 Base-Backbone interact. energy: -1.151 local terms energy: -172.304582 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -588.720140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.720140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.146515 (E_RNA) where: Base-Base interactions energy: -398.220 where: short stacking energy: -169.215 Base-Backbone interact. energy: -1.682 local terms energy: -189.244038 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -717.356052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.356052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.703806 (E_RNA) where: Base-Base interactions energy: -478.608 where: short stacking energy: -229.184 Base-Backbone interact. energy: -0.024 local terms energy: -239.071942 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -64.672 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: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -712.211018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.211018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.403445 (E_RNA) where: Base-Base interactions energy: -502.077 where: short stacking energy: -229.513 Base-Backbone interact. energy: -1.609 local terms energy: -208.717597 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -67.566 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -692.468098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.468098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.662142 (E_RNA) where: Base-Base interactions energy: -478.545 where: short stacking energy: -211.086 Base-Backbone interact. energy: -0.343 local terms energy: -213.774315 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -64.452 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -655.776745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.776745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.737370 (E_RNA) where: Base-Base interactions energy: -454.843 where: short stacking energy: -207.152 Base-Backbone interact. energy: -1.421 local terms energy: -200.473932 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -56.905 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -656.676478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.676478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.092489 (E_RNA) where: Base-Base interactions energy: -443.970 where: short stacking energy: -211.652 Base-Backbone interact. energy: -0.393 local terms energy: -212.729494 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -59.558 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: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -629.469951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.469951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.483991 (E_RNA) where: Base-Base interactions energy: -423.998 where: short stacking energy: -193.811 Base-Backbone interact. energy: -0.170 local terms energy: -206.316714 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -639.962807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.962807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.455065 (E_RNA) where: Base-Base interactions energy: -448.522 where: short stacking energy: -203.017 Base-Backbone interact. energy: 2.046 local terms energy: -193.978772 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -59.636 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -613.524547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.524547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.640004 (E_RNA) where: Base-Base interactions energy: -432.029 where: short stacking energy: -194.990 Base-Backbone interact. energy: -0.136 local terms energy: -182.474963 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -582.337254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.337254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.067685 (E_RNA) where: Base-Base interactions energy: -407.701 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.105 local terms energy: -175.261868 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -49.061 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: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -562.185329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.185329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110364 (E_RNA) where: Base-Base interactions energy: -392.688 where: short stacking energy: -173.575 Base-Backbone interact. energy: 1.421 local terms energy: -172.844003 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 1.925 (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: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -718.886862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.886862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.366944 (E_RNA) where: Base-Base interactions energy: -498.195 where: short stacking energy: -223.399 Base-Backbone interact. energy: 0.830 local terms energy: -222.001505 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -62.912 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: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -715.288140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.288140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.589577 (E_RNA) where: Base-Base interactions energy: -493.351 where: short stacking energy: -226.955 Base-Backbone interact. energy: -0.658 local terms energy: -221.580791 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -61.698 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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -697.003951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.003951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.192346 (E_RNA) where: Base-Base interactions energy: -476.596 where: short stacking energy: -210.285 Base-Backbone interact. energy: -0.203 local terms energy: -220.393026 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -670.513729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.513729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.935376 (E_RNA) where: Base-Base interactions energy: -463.528 where: short stacking energy: -214.781 Base-Backbone interact. energy: 0.028 local terms energy: -207.435888 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -59.508 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -634.576803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.576803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.372468 (E_RNA) where: Base-Base interactions energy: -442.992 where: short stacking energy: -205.932 Base-Backbone interact. energy: -0.014 local terms energy: -192.367211 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -61.012 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: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -641.639944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.639944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.207502 (E_RNA) where: Base-Base interactions energy: -441.318 where: short stacking energy: -199.556 Base-Backbone interact. energy: -0.027 local terms energy: -200.862514 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -633.298226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.298226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.140276 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -196.288 Base-Backbone interact. energy: -0.128 local terms energy: -198.111891 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -59.318 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: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -607.999333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.999333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.435882 (E_RNA) where: Base-Base interactions energy: -438.201 where: short stacking energy: -192.948 Base-Backbone interact. energy: -1.519 local terms energy: -168.716369 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -609.009650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.009650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.053814 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -176.873 Base-Backbone interact. energy: 0.386 local terms energy: -192.307537 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -55.383 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: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -598.936248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.936248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.109649 (E_RNA) where: Base-Base interactions energy: -423.837 where: short stacking energy: -187.444 Base-Backbone interact. energy: 0.391 local terms energy: -176.663184 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -737.233397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.233397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.406169 (E_RNA) where: Base-Base interactions energy: -495.678 where: short stacking energy: -228.249 Base-Backbone interact. energy: 0.311 local terms energy: -242.039107 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -66.887 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: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -712.001112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.001112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.090805 (E_RNA) where: Base-Base interactions energy: -481.166 where: short stacking energy: -217.464 Base-Backbone interact. energy: -0.007 local terms energy: -231.918637 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -69.701 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -710.280241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.280241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.825429 (E_RNA) where: Base-Base interactions energy: -488.252 where: short stacking energy: -226.010 Base-Backbone interact. energy: -0.934 local terms energy: -221.639756 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -61.860 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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -679.658382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.658382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.015320 (E_RNA) where: Base-Base interactions energy: -473.639 where: short stacking energy: -221.805 Base-Backbone interact. energy: 1.693 local terms energy: -208.068944 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -62.402 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -653.260416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.260416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.511708 (E_RNA) where: Base-Base interactions energy: -446.394 where: short stacking energy: -208.437 Base-Backbone interact. energy: -1.215 local terms energy: -205.902572 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -60.142 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -631.998692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.998692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.394372 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -184.551 Base-Backbone interact. energy: 1.091 local terms energy: -198.284741 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -626.440435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.440435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.437687 (E_RNA) where: Base-Base interactions energy: -449.486 where: short stacking energy: -196.919 Base-Backbone interact. energy: 0.380 local terms energy: -180.332408 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -58.408 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -620.490682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.490682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.084172 (E_RNA) where: Base-Base interactions energy: -425.573 where: short stacking energy: -197.640 Base-Backbone interact. energy: -0.258 local terms energy: -195.253178 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -53.727 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: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -602.900344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.900344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.952896 (E_RNA) where: Base-Base interactions energy: -437.930 where: short stacking energy: -198.559 Base-Backbone interact. energy: -0.734 local terms energy: -165.288117 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -57.732 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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -580.810867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.810867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.652192 (E_RNA) where: Base-Base interactions energy: -381.660 where: short stacking energy: -165.121 Base-Backbone interact. energy: -1.931 local terms energy: -198.061124 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -727.020129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.020129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.187082 (E_RNA) where: Base-Base interactions energy: -498.344 where: short stacking energy: -229.293 Base-Backbone interact. energy: -1.103 local terms energy: -227.739545 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -63.346 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: 369 Temperature: 0.950000 Total energy: -724.414002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.414002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.662324 (E_RNA) where: Base-Base interactions energy: -492.300 where: short stacking energy: -228.651 Base-Backbone interact. energy: -0.512 local terms energy: -231.849853 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -65.881 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -697.545281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.545281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.690559 (E_RNA) where: Base-Base interactions energy: -483.118 where: short stacking energy: -212.754 Base-Backbone interact. energy: -0.054 local terms energy: -214.519391 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -64.214 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -678.821821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.821821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.998900 (E_RNA) where: Base-Base interactions energy: -479.125 where: short stacking energy: -218.858 Base-Backbone interact. energy: -1.769 local terms energy: -198.104723 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -57.277 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -676.911273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.911273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.400961 (E_RNA) where: Base-Base interactions energy: -473.531 where: short stacking energy: -224.371 Base-Backbone interact. energy: 1.850 local terms energy: -205.720063 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -64.610 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: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -649.221594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.221594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.294270 (E_RNA) where: Base-Base interactions energy: -454.282 where: short stacking energy: -205.540 Base-Backbone interact. energy: -0.238 local terms energy: -195.774530 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -55.119 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -611.120571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.120571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.597504 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -188.030 Base-Backbone interact. energy: -1.007 local terms energy: -184.949478 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -51.695 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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -595.300295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.300295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.268587 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -184.970 Base-Backbone interact. energy: -1.898 local terms energy: -186.083093 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -52.897 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: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -596.456231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.456231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.831465 (E_RNA) where: Base-Base interactions energy: -413.722 where: short stacking energy: -175.545 Base-Backbone interact. energy: -0.649 local terms energy: -183.461282 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -51.409 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -565.995089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.995089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.804825 (E_RNA) where: Base-Base interactions energy: -390.175 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.148 local terms energy: -176.481113 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -52.381 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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -715.231189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.231189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.478907 (E_RNA) where: Base-Base interactions energy: -492.307 where: short stacking energy: -222.953 Base-Backbone interact. energy: -0.188 local terms energy: -222.984483 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -63.093 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: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -701.160308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.160308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.406517 (E_RNA) where: Base-Base interactions energy: -486.887 where: short stacking energy: -214.795 Base-Backbone interact. energy: -0.117 local terms energy: -214.403253 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -683.862128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.862128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.307092 (E_RNA) where: Base-Base interactions energy: -465.271 where: short stacking energy: -214.511 Base-Backbone interact. energy: -0.020 local terms energy: -219.015422 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -688.499674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.499674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.609504 (E_RNA) where: Base-Base interactions energy: -469.471 where: short stacking energy: -215.896 Base-Backbone interact. energy: 0.191 local terms energy: -219.329168 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -61.313 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: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -663.866117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.866117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.029478 (E_RNA) where: Base-Base interactions energy: -471.187 where: short stacking energy: -217.401 Base-Backbone interact. energy: -0.609 local terms energy: -192.232884 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -58.728 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: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -647.765119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.765119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.493602 (E_RNA) where: Base-Base interactions energy: -449.545 where: short stacking energy: -201.281 Base-Backbone interact. energy: -0.348 local terms energy: -198.600542 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -57.498 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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -631.306502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.306502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.733061 (E_RNA) where: Base-Base interactions energy: -435.265 where: short stacking energy: -200.174 Base-Backbone interact. energy: 0.712 local terms energy: -197.180812 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -57.684 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -616.369189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.369189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.755001 (E_RNA) where: Base-Base interactions energy: -446.117 where: short stacking energy: -190.956 Base-Backbone interact. energy: -0.032 local terms energy: -171.605682 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -598.511307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.006752 (E_RNA) where: Base-Base interactions energy: -414.490 where: short stacking energy: -182.013 Base-Backbone interact. energy: 0.584 local terms energy: -185.101238 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -55.670 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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -553.979358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.979358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.981624 (E_RNA) where: Base-Base interactions energy: -382.451 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.283 local terms energy: -172.247119 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -714.462581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.462581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.816804 (E_RNA) where: Base-Base interactions energy: -487.249 where: short stacking energy: -227.336 Base-Backbone interact. energy: -0.824 local terms energy: -226.743769 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -60.034 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -723.982799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.982799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.258774 (E_RNA) where: Base-Base interactions energy: -506.762 where: short stacking energy: -222.551 Base-Backbone interact. energy: -0.254 local terms energy: -217.242694 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -694.791261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.791261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.736786 (E_RNA) where: Base-Base interactions energy: -479.855 where: short stacking energy: -214.775 Base-Backbone interact. energy: -0.491 local terms energy: -215.390159 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -56.765 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -692.278096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.278096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.620620 (E_RNA) where: Base-Base interactions energy: -475.124 where: short stacking energy: -217.361 Base-Backbone interact. energy: -1.214 local terms energy: -216.282781 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -64.820 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -657.623577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.623577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.957397 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -208.793 Base-Backbone interact. energy: 0.915 local terms energy: -218.570007 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -54.692 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: 371 Temperature: 1.150000 Total energy: -657.773485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.773485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.572107 (E_RNA) where: Base-Base interactions energy: -447.994 where: short stacking energy: -208.190 Base-Backbone interact. energy: -0.346 local terms energy: -210.232162 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -52.379 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: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -615.762752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.762752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.443653 (E_RNA) where: Base-Base interactions energy: -429.262 where: short stacking energy: -191.730 Base-Backbone interact. energy: 0.539 local terms energy: -187.720304 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -50.646 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -638.716401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.716401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.926057 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -202.003 Base-Backbone interact. energy: -0.731 local terms energy: -201.744874 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -589.116184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.116184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.539854 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.850 local terms energy: -166.477166 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -49.395 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: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -598.154286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.154286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.981359 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -180.847 Base-Backbone interact. energy: 0.836 local terms energy: -180.233842 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -728.253813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.253813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.663253 (E_RNA) where: Base-Base interactions energy: -497.231 where: short stacking energy: -227.930 Base-Backbone interact. energy: -1.478 local terms energy: -229.954633 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -720.500361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.500361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.618259 (E_RNA) where: Base-Base interactions energy: -499.490 where: short stacking energy: -224.075 Base-Backbone interact. energy: -0.005 local terms energy: -221.122571 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -67.247 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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -684.511535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.511535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.464639 (E_RNA) where: Base-Base interactions energy: -462.877 where: short stacking energy: -218.147 Base-Backbone interact. energy: -0.478 local terms energy: -222.109690 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -61.137 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: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -667.375986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.375986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.838328 (E_RNA) where: Base-Base interactions energy: -455.818 where: short stacking energy: -209.716 Base-Backbone interact. energy: -1.120 local terms energy: -213.899706 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -59.904 Dist. restrs. and SS energy: 3.462 (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: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -674.696195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.696195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.822390 (E_RNA) where: Base-Base interactions energy: -463.453 where: short stacking energy: -209.172 Base-Backbone interact. energy: -1.203 local terms energy: -210.165826 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -55.549 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: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -637.675096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.675096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.004976 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -197.199 Base-Backbone interact. energy: -0.225 local terms energy: -198.763390 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -51.076 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: 372 Temperature: 1.200000 Total energy: -628.424633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.424633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.621527 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -198.357 Base-Backbone interact. energy: 0.486 local terms energy: -201.848814 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -48.281 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: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -604.427246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.427246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.172603 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -202.147 Base-Backbone interact. energy: -0.194 local terms energy: -172.846336 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -601.671852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.671852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.266417 (E_RNA) where: Base-Base interactions energy: -408.713 where: short stacking energy: -179.993 Base-Backbone interact. energy: -1.240 local terms energy: -193.313338 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -55.730 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -590.570286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.570286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.562751 (E_RNA) where: Base-Base interactions energy: -411.867 where: short stacking energy: -177.923 Base-Backbone interact. energy: -0.464 local terms energy: -179.232213 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -747.094094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.094094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.235020 (E_RNA) where: Base-Base interactions energy: -513.962 where: short stacking energy: -232.444 Base-Backbone interact. energy: -0.990 local terms energy: -232.283072 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -66.075 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -703.217275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.217275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.829255 (E_RNA) where: Base-Base interactions energy: -478.322 where: short stacking energy: -225.264 Base-Backbone interact. energy: -0.099 local terms energy: -225.408306 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -69.062 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: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -685.804442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.804442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.533849 (E_RNA) where: Base-Base interactions energy: -468.302 where: short stacking energy: -213.019 Base-Backbone interact. energy: -0.706 local terms energy: -217.526144 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -652.684088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.684088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.367156 (E_RNA) where: Base-Base interactions energy: -451.428 where: short stacking energy: -207.068 Base-Backbone interact. energy: -0.590 local terms energy: -201.349688 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -59.531 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: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -649.179152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.179152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.813692 (E_RNA) where: Base-Base interactions energy: -443.339 where: short stacking energy: -204.034 Base-Backbone interact. energy: -1.736 local terms energy: -204.739338 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -57.536 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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -624.294007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.294007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.592946 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -186.002 Base-Backbone interact. energy: -1.160 local terms energy: -196.849630 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -621.447250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.447250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.009040 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -177.351 Base-Backbone interact. energy: 0.487 local terms energy: -197.413653 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -622.569198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.569198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.546554 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -195.444 Base-Backbone interact. energy: 0.576 local terms energy: -187.580770 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -56.828 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -599.909189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.909189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.057085 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -181.452 Base-Backbone interact. energy: -0.169 local terms energy: -170.548476 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -49.448 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: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -571.818335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552853 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -179.695 Base-Backbone interact. energy: -0.239 local terms energy: -176.466223 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -747.098395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.098395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.228484 (E_RNA) where: Base-Base interactions energy: -529.705 where: short stacking energy: -234.300 Base-Backbone interact. energy: -0.307 local terms energy: -217.216188 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -717.781813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.781813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.808729 (E_RNA) where: Base-Base interactions energy: -490.310 where: short stacking energy: -230.297 Base-Backbone interact. energy: -0.044 local terms energy: -227.454434 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -66.891 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: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -676.055396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.055396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.696503 (E_RNA) where: Base-Base interactions energy: -463.862 where: short stacking energy: -203.896 Base-Backbone interact. energy: -0.323 local terms energy: -212.511893 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -54.938 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -695.447840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.447840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.500413 (E_RNA) where: Base-Base interactions energy: -477.995 where: short stacking energy: -231.007 Base-Backbone interact. energy: -1.941 local terms energy: -216.563547 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -64.104 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: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -670.785092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.785092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.109195 (E_RNA) where: Base-Base interactions energy: -455.684 where: short stacking energy: -203.419 Base-Backbone interact. energy: 1.286 local terms energy: -216.711765 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -62.061 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: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -642.019934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.019934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.641737 (E_RNA) where: Base-Base interactions energy: -444.028 where: short stacking energy: -201.028 Base-Backbone interact. energy: -0.522 local terms energy: -198.091218 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -58.631 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: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -637.739891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.739891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.453332 (E_RNA) where: Base-Base interactions energy: -433.052 where: short stacking energy: -203.737 Base-Backbone interact. energy: 0.715 local terms energy: -206.117019 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -57.902 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: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -593.114209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.114209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.085251 (E_RNA) where: Base-Base interactions energy: -400.205 where: short stacking energy: -190.166 Base-Backbone interact. energy: 2.183 local terms energy: -197.063620 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -566.669152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.669152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.317403 (E_RNA) where: Base-Base interactions energy: -397.427 where: short stacking energy: -182.959 Base-Backbone interact. energy: -1.535 local terms energy: -168.355560 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -54.066 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: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -562.922690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.922690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.861749 (E_RNA) where: Base-Base interactions energy: -403.981 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.117 local terms energy: -159.764238 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -743.187771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.187771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.774571 (E_RNA) where: Base-Base interactions energy: -512.528 where: short stacking energy: -236.452 Base-Backbone interact. energy: -0.087 local terms energy: -231.159144 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -66.350 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: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -702.584763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.584763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.764999 (E_RNA) where: Base-Base interactions energy: -481.348 where: short stacking energy: -211.448 Base-Backbone interact. energy: -0.920 local terms energy: -220.497464 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -55.354 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: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -695.224198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.224198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.888488 (E_RNA) where: Base-Base interactions energy: -478.246 where: short stacking energy: -220.100 Base-Backbone interact. energy: -0.014 local terms energy: -217.629273 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -60.478 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -680.303450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.303450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.906299 (E_RNA) where: Base-Base interactions energy: -473.755 where: short stacking energy: -216.310 Base-Backbone interact. energy: 1.257 local terms energy: -208.408123 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -62.286 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: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -686.876805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.876805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.984094 (E_RNA) where: Base-Base interactions energy: -468.504 where: short stacking energy: -209.501 Base-Backbone interact. energy: -1.021 local terms energy: -217.459418 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -63.549 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -649.413737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.413737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.873847 (E_RNA) where: Base-Base interactions energy: -448.465 where: short stacking energy: -214.868 Base-Backbone interact. energy: -0.876 local terms energy: -200.533102 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -58.770 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: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -608.255822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.255822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.188948 (E_RNA) where: Base-Base interactions energy: -429.942 where: short stacking energy: -193.860 Base-Backbone interact. energy: 2.970 local terms energy: -182.217009 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -53.550 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: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -608.093860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.093860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.463505 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -195.642 Base-Backbone interact. energy: -0.657 local terms energy: -173.226362 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -54.769 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -543.279220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.279220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.042867 (E_RNA) where: Base-Base interactions energy: -385.297 where: short stacking energy: -165.130 Base-Backbone interact. energy: -1.015 local terms energy: -157.731305 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -593.052869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.052869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.415192 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -177.253 Base-Backbone interact. energy: 2.662 local terms energy: -182.898344 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -717.199229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.199229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.766883 (E_RNA) where: Base-Base interactions energy: -490.752 where: short stacking energy: -225.549 Base-Backbone interact. energy: 0.715 local terms energy: -227.729438 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -66.697 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -728.695726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.695726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.859458 (E_RNA) where: Base-Base interactions energy: -505.473 where: short stacking energy: -212.909 Base-Backbone interact. energy: -0.154 local terms energy: -223.231931 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -65.596 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -710.808025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.808025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.292520 (E_RNA) where: Base-Base interactions energy: -482.223 where: short stacking energy: -233.940 Base-Backbone interact. energy: -0.271 local terms energy: -228.798460 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -71.144 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -672.791621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.791621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.110763 (E_RNA) where: Base-Base interactions energy: -463.976 where: short stacking energy: -204.692 Base-Backbone interact. energy: -0.147 local terms energy: -208.987405 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -58.838 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: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -668.980507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.980507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.455126 (E_RNA) where: Base-Base interactions energy: -456.578 where: short stacking energy: -207.216 Base-Backbone interact. energy: -1.709 local terms energy: -211.167624 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -635.759949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.759949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.923245 (E_RNA) where: Base-Base interactions energy: -451.576 where: short stacking energy: -198.168 Base-Backbone interact. energy: 0.002 local terms energy: -184.349731 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -633.507775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.507775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.063458 (E_RNA) where: Base-Base interactions energy: -446.176 where: short stacking energy: -201.839 Base-Backbone interact. energy: -1.419 local terms energy: -186.468575 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -58.099 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -616.295918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.295918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.078385 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -191.160 Base-Backbone interact. energy: -0.785 local terms energy: -181.483246 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -594.659903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.659903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.692013 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -183.151 Base-Backbone interact. energy: -0.842 local terms energy: -184.601906 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -568.321768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.321768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.845644 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.396 local terms energy: -159.096004 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -729.286171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.286171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.859265 (E_RNA) where: Base-Base interactions energy: -498.116 where: short stacking energy: -235.145 Base-Backbone interact. energy: -0.426 local terms energy: -231.317430 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -65.412 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: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -719.567088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.567088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.249235 (E_RNA) where: Base-Base interactions energy: -511.146 where: short stacking energy: -217.723 Base-Backbone interact. energy: -0.279 local terms energy: -208.824174 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -714.898646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.898646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.250532 (E_RNA) where: Base-Base interactions energy: -494.024 where: short stacking energy: -232.369 Base-Backbone interact. energy: -0.336 local terms energy: -220.889927 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -66.452 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: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -679.128377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.128377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.547128 (E_RNA) where: Base-Base interactions energy: -469.291 where: short stacking energy: -211.058 Base-Backbone interact. energy: -1.112 local terms energy: -210.143328 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -58.941 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -683.240527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.240527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.013685 (E_RNA) where: Base-Base interactions energy: -469.036 where: short stacking energy: -211.166 Base-Backbone interact. energy: 4.218 local terms energy: -219.195775 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -64.892 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -635.173843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.173843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.658639 (E_RNA) where: Base-Base interactions energy: -433.083 where: short stacking energy: -200.631 Base-Backbone interact. energy: -0.468 local terms energy: -202.107600 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -63.197 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -630.701944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.701944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.256580 (E_RNA) where: Base-Base interactions energy: -439.703 where: short stacking energy: -197.634 Base-Backbone interact. energy: -0.059 local terms energy: -191.494582 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -601.992104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.992104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.218941 (E_RNA) where: Base-Base interactions energy: -413.162 where: short stacking energy: -181.099 Base-Backbone interact. energy: -1.109 local terms energy: -188.948207 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -53.013 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -604.304673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.304673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.557079 (E_RNA) where: Base-Base interactions energy: -423.530 where: short stacking energy: -185.331 Base-Backbone interact. energy: 0.960 local terms energy: -184.986897 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -547.973004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.973004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.496027 (E_RNA) where: Base-Base interactions energy: -386.099 where: short stacking energy: -169.924 Base-Backbone interact. energy: 0.670 local terms energy: -163.067082 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -750.164705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.164705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.241953 (E_RNA) where: Base-Base interactions energy: -515.073 where: short stacking energy: -228.814 Base-Backbone interact. energy: -0.512 local terms energy: -234.656571 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -66.576 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: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -711.430103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.430103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.054969 (E_RNA) where: Base-Base interactions energy: -487.741 where: short stacking energy: -227.209 Base-Backbone interact. energy: -0.224 local terms energy: -224.090183 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -62.881 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -701.977919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.977919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.485505 (E_RNA) where: Base-Base interactions energy: -494.804 where: short stacking energy: -227.779 Base-Backbone interact. energy: -0.551 local terms energy: -207.130481 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -64.300 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -666.586452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.586452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.036208 (E_RNA) where: Base-Base interactions energy: -469.100 where: short stacking energy: -207.599 Base-Backbone interact. energy: -0.401 local terms energy: -197.535218 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -56.512 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: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -663.224593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.224593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.583912 (E_RNA) where: Base-Base interactions energy: -459.041 where: short stacking energy: -202.206 Base-Backbone interact. energy: -0.236 local terms energy: -204.307030 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -55.221 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: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -650.577940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.577940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.242582 (E_RNA) where: Base-Base interactions energy: -452.225 where: short stacking energy: -207.748 Base-Backbone interact. energy: 0.307 local terms energy: -199.325299 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -58.296 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -634.180350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.180350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.810838 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -188.690 Base-Backbone interact. energy: -1.643 local terms energy: -201.015037 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -601.030956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.030956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.273452 (E_RNA) where: Base-Base interactions energy: -421.080 where: short stacking energy: -196.409 Base-Backbone interact. energy: 3.887 local terms energy: -184.080765 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -53.808 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: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -608.970343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.970343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.980640 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -187.446 Base-Backbone interact. energy: -0.230 local terms energy: -188.059159 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -53.053 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -530.220431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.220431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.876036 (E_RNA) where: Base-Base interactions energy: -361.452 where: short stacking energy: -153.610 Base-Backbone interact. energy: 1.011 local terms energy: -174.435856 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -727.944903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.944903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.412907 (E_RNA) where: Base-Base interactions energy: -506.747 where: short stacking energy: -222.147 Base-Backbone interact. energy: -0.156 local terms energy: -221.510391 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -62.779 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -715.664708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.664708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.792034 (E_RNA) where: Base-Base interactions energy: -493.276 where: short stacking energy: -224.294 Base-Backbone interact. energy: 2.504 local terms energy: -225.020252 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -67.496 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -699.517851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.517851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.925878 (E_RNA) where: Base-Base interactions energy: -471.340 where: short stacking energy: -218.585 Base-Backbone interact. energy: -0.295 local terms energy: -228.290855 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -64.087 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -681.222674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.222674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.394517 (E_RNA) where: Base-Base interactions energy: -469.214 where: short stacking energy: -202.104 Base-Backbone interact. energy: -0.695 local terms energy: -212.485400 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -669.255498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.255498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.388142 (E_RNA) where: Base-Base interactions energy: -462.207 where: short stacking energy: -208.961 Base-Backbone interact. energy: 0.382 local terms energy: -207.563080 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -63.542 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -640.684484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.684484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.942649 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -196.363 Base-Backbone interact. energy: -0.985 local terms energy: -200.456201 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -56.196 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -630.764115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.764115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.209558 (E_RNA) where: Base-Base interactions energy: -446.328 where: short stacking energy: -186.956 Base-Backbone interact. energy: -0.187 local terms energy: -184.694639 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -618.149122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.149122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.638024 (E_RNA) where: Base-Base interactions energy: -429.549 where: short stacking energy: -188.816 Base-Backbone interact. energy: -0.025 local terms energy: -189.063127 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -587.349051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.349051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.266296 (E_RNA) where: Base-Base interactions energy: -396.401 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.321 local terms energy: -191.544479 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -56.471 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: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -540.860479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.860479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.320208 (E_RNA) where: Base-Base interactions energy: -361.235 where: short stacking energy: -161.968 Base-Backbone interact. energy: 1.105 local terms energy: -182.189457 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -735.519618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.519618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.705616 (E_RNA) where: Base-Base interactions energy: -521.552 where: short stacking energy: -231.078 Base-Backbone interact. energy: -0.626 local terms energy: -213.527630 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -60.529 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -723.551579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.551579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.905115 (E_RNA) where: Base-Base interactions energy: -503.069 where: short stacking energy: -241.102 Base-Backbone interact. energy: -0.790 local terms energy: -220.046409 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -68.860 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: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -702.030122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.030122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.574828 (E_RNA) where: Base-Base interactions energy: -492.202 where: short stacking energy: -232.116 Base-Backbone interact. energy: -1.097 local terms energy: -209.275748 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -63.296 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -672.338583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.338583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.897880 (E_RNA) where: Base-Base interactions energy: -456.920 where: short stacking energy: -214.722 Base-Backbone interact. energy: -0.104 local terms energy: -215.874373 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -666.932125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.932125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.410753 (E_RNA) where: Base-Base interactions energy: -461.650 where: short stacking energy: -219.419 Base-Backbone interact. energy: -1.218 local terms energy: -204.542344 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -60.509 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -640.992823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.992823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.131031 (E_RNA) where: Base-Base interactions energy: -445.381 where: short stacking energy: -202.133 Base-Backbone interact. energy: -0.254 local terms energy: -195.495754 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -58.210 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -621.081317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.081317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.300310 (E_RNA) where: Base-Base interactions energy: -419.597 where: short stacking energy: -185.851 Base-Backbone interact. energy: -0.653 local terms energy: -201.049515 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -52.988 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -607.762512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.762512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.881207 (E_RNA) where: Base-Base interactions energy: -412.446 where: short stacking energy: -191.693 Base-Backbone interact. energy: -0.616 local terms energy: -195.819065 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -596.438239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.438239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.282287 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.328 local terms energy: -199.995090 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -46.908 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: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -527.039953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.039953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.986852 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.288 local terms energy: -151.817550 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -43.742 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: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -725.325333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.325333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.569046 (E_RNA) where: Base-Base interactions energy: -496.908 where: short stacking energy: -223.263 Base-Backbone interact. energy: -1.112 local terms energy: -227.549217 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -57.935 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -713.453810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.453810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.885948 (E_RNA) where: Base-Base interactions energy: -492.068 where: short stacking energy: -234.888 Base-Backbone interact. energy: -1.719 local terms energy: -220.098521 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -70.095 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: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -701.317627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.317627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.630759 (E_RNA) where: Base-Base interactions energy: -479.239 where: short stacking energy: -212.692 Base-Backbone interact. energy: 1.607 local terms energy: -223.998782 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -675.729227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.729227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.627230 (E_RNA) where: Base-Base interactions energy: -468.805 where: short stacking energy: -204.438 Base-Backbone interact. energy: -0.061 local terms energy: -207.761206 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -56.132 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -692.141419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.141419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.197235 (E_RNA) where: Base-Base interactions energy: -475.166 where: short stacking energy: -206.492 Base-Backbone interact. energy: -0.632 local terms energy: -216.399246 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -64.335 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -651.367374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.367374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.075543 (E_RNA) where: Base-Base interactions energy: -455.225 where: short stacking energy: -200.396 Base-Backbone interact. energy: -0.039 local terms energy: -196.811343 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -57.117 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: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -628.363207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.363207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.121738 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -194.888 Base-Backbone interact. energy: -0.161 local terms energy: -197.128349 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -594.823500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.823500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.291872 (E_RNA) where: Base-Base interactions energy: -412.974 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.757 local terms energy: -181.561189 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -598.788166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.788166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.287925 (E_RNA) where: Base-Base interactions energy: -424.550 where: short stacking energy: -192.904 Base-Backbone interact. energy: -0.105 local terms energy: -174.633053 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -517.767422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.767422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.773212 (E_RNA) where: Base-Base interactions energy: -367.749 where: short stacking energy: -172.030 Base-Backbone interact. energy: 0.079 local terms energy: -155.103495 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -747.079270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.079270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.412086 (E_RNA) where: Base-Base interactions energy: -509.051 where: short stacking energy: -220.725 Base-Backbone interact. energy: -0.670 local terms energy: -237.691158 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -715.799684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.799684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.647548 (E_RNA) where: Base-Base interactions energy: -491.669 where: short stacking energy: -237.674 Base-Backbone interact. energy: -1.525 local terms energy: -223.453633 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -67.982 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: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -710.928234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.928234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.698087 (E_RNA) where: Base-Base interactions energy: -482.878 where: short stacking energy: -239.277 Base-Backbone interact. energy: -0.671 local terms energy: -228.148510 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -68.560 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -682.265077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.265077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.327665 (E_RNA) where: Base-Base interactions energy: -475.010 where: short stacking energy: -212.377 Base-Backbone interact. energy: -0.068 local terms energy: -208.249719 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -667.977314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.977314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.139842 (E_RNA) where: Base-Base interactions energy: -451.183 where: short stacking energy: -193.305 Base-Backbone interact. energy: -0.896 local terms energy: -216.060794 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -59.447 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: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -643.522948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.522948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.988434 (E_RNA) where: Base-Base interactions energy: -436.881 where: short stacking energy: -193.016 Base-Backbone interact. energy: 0.371 local terms energy: -207.477713 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -640.117057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.117057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.541687 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -188.137 Base-Backbone interact. energy: -0.414 local terms energy: -203.213152 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -51.726 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: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -621.926323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.926323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.604055 (E_RNA) where: Base-Base interactions energy: -436.100 where: short stacking energy: -193.520 Base-Backbone interact. energy: -0.013 local terms energy: -186.490569 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -595.206660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.206660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.257083 (E_RNA) where: Base-Base interactions energy: -403.019 where: short stacking energy: -183.930 Base-Backbone interact. energy: -1.810 local terms energy: -191.428193 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -535.277659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.277659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.511576 (E_RNA) where: Base-Base interactions energy: -369.337 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.207 local terms energy: -167.967851 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -745.697747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.697747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.432165 (E_RNA) where: Base-Base interactions energy: -514.989 where: short stacking energy: -229.959 Base-Backbone interact. energy: -0.789 local terms energy: -230.654457 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -709.428612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.428612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.091979 (E_RNA) where: Base-Base interactions energy: -483.580 where: short stacking energy: -222.901 Base-Backbone interact. energy: -0.395 local terms energy: -226.116377 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -62.278 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -695.507375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.507375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.815508 (E_RNA) where: Base-Base interactions energy: -483.792 where: short stacking energy: -212.608 Base-Backbone interact. energy: -0.175 local terms energy: -211.848052 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -59.571 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: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -661.804179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.804179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.378800 (E_RNA) where: Base-Base interactions energy: -455.413 where: short stacking energy: -207.925 Base-Backbone interact. energy: -0.277 local terms energy: -206.688769 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -60.241 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: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -665.612978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.612978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.066489 (E_RNA) where: Base-Base interactions energy: -450.052 where: short stacking energy: -198.127 Base-Backbone interact. energy: -0.696 local terms energy: -215.318989 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -60.383 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: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -650.192452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.192452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.744526 (E_RNA) where: Base-Base interactions energy: -451.862 where: short stacking energy: -207.103 Base-Backbone interact. energy: 0.187 local terms energy: -199.070031 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -55.984 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -628.032682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.032682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.415102 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -189.932 Base-Backbone interact. energy: -0.101 local terms energy: -194.661644 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -53.824 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -601.677990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.677990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.134765 (E_RNA) where: Base-Base interactions energy: -418.200 where: short stacking energy: -190.747 Base-Backbone interact. energy: -0.526 local terms energy: -183.409390 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -593.509288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.509288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.095380 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -193.417 Base-Backbone interact. energy: -0.014 local terms energy: -186.859509 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -56.119 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: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -560.654088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.654088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.951979 (E_RNA) where: Base-Base interactions energy: -389.055 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.206 local terms energy: -172.691262 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -48.510 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -725.967834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.967834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.355845 (E_RNA) where: Base-Base interactions energy: -496.048 where: short stacking energy: -227.239 Base-Backbone interact. energy: 0.851 local terms energy: -231.158871 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -65.221 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -728.687521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.687521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.332522 (E_RNA) where: Base-Base interactions energy: -494.645 where: short stacking energy: -216.468 Base-Backbone interact. energy: -0.608 local terms energy: -234.080160 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -61.186 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -697.579286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.579286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.191440 (E_RNA) where: Base-Base interactions energy: -472.378 where: short stacking energy: -213.572 Base-Backbone interact. energy: -1.230 local terms energy: -224.583715 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -62.984 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -675.166809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.166809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.081999 (E_RNA) where: Base-Base interactions energy: -459.795 where: short stacking energy: -219.928 Base-Backbone interact. energy: -0.090 local terms energy: -216.196127 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -64.436 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: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -649.516602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.516602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.971996 (E_RNA) where: Base-Base interactions energy: -446.996 where: short stacking energy: -205.470 Base-Backbone interact. energy: -0.130 local terms energy: -202.845296 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -60.415 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -653.137371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.137371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.543355 (E_RNA) where: Base-Base interactions energy: -457.626 where: short stacking energy: -207.990 Base-Backbone interact. energy: -0.496 local terms energy: -195.421029 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -625.707864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.707864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.093532 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -197.650 Base-Backbone interact. energy: 0.787 local terms energy: -190.977096 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -45.071 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: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -622.791168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.791168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.543272 (E_RNA) where: Base-Base interactions energy: -431.365 where: short stacking energy: -196.252 Base-Backbone interact. energy: -0.434 local terms energy: -191.744249 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -50.423 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: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -590.697632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.697632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.092559 (E_RNA) where: Base-Base interactions energy: -406.297 where: short stacking energy: -181.887 Base-Backbone interact. energy: -0.113 local terms energy: -184.683290 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -50.957 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: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -568.555253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.555253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165290 (E_RNA) where: Base-Base interactions energy: -394.770 where: short stacking energy: -175.652 Base-Backbone interact. energy: -0.400 local terms energy: -173.994973 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -730.330668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.330668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.277426 (E_RNA) where: Base-Base interactions energy: -492.568 where: short stacking energy: -243.904 Base-Backbone interact. energy: -1.062 local terms energy: -237.647153 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -68.141 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -730.926886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.926886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.790466 (E_RNA) where: Base-Base interactions energy: -500.385 where: short stacking energy: -213.756 Base-Backbone interact. energy: -0.790 local terms energy: -230.615302 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -700.851057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.851057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.965088 (E_RNA) where: Base-Base interactions energy: -477.412 where: short stacking energy: -214.305 Base-Backbone interact. energy: -1.151 local terms energy: -222.401621 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -60.319 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: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -694.015790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.015790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.413740 (E_RNA) where: Base-Base interactions energy: -469.442 where: short stacking energy: -214.303 Base-Backbone interact. energy: -0.634 local terms energy: -224.337226 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -64.361 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: 385 Temperature: 1.100000 Total energy: -654.452094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.452094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.452378 (E_RNA) where: Base-Base interactions energy: -452.218 where: short stacking energy: -210.154 Base-Backbone interact. energy: -0.521 local terms energy: -202.713516 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -642.110066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.110066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.582785 (E_RNA) where: Base-Base interactions energy: -435.410 where: short stacking energy: -197.425 Base-Backbone interact. energy: -0.246 local terms energy: -206.926307 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -631.745095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.745095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.983794 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -195.818 Base-Backbone interact. energy: -0.928 local terms energy: -200.554640 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -57.943 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: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -624.187732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.187732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.571057 (E_RNA) where: Base-Base interactions energy: -437.833 where: short stacking energy: -204.653 Base-Backbone interact. energy: -0.691 local terms energy: -186.047073 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -54.386 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: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -568.513485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.513485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.244825 (E_RNA) where: Base-Base interactions energy: -403.019 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.285 local terms energy: -165.941118 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -45.907 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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -604.604840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.604840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.869164 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -184.214 Base-Backbone interact. energy: 2.000 local terms energy: -177.840923 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -50.352 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: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -746.274895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.274895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.457180 (E_RNA) where: Base-Base interactions energy: -513.469 where: short stacking energy: -238.568 Base-Backbone interact. energy: -0.165 local terms energy: -232.823264 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -66.501 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -714.593411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.593411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.987298 (E_RNA) where: Base-Base interactions energy: -492.347 where: short stacking energy: -222.739 Base-Backbone interact. energy: 0.863 local terms energy: -223.502943 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -64.439 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -686.920844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.920844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.141433 (E_RNA) where: Base-Base interactions energy: -477.290 where: short stacking energy: -218.825 Base-Backbone interact. energy: -0.265 local terms energy: -209.585754 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -60.743 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: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -684.230578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.230578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.609853 (E_RNA) where: Base-Base interactions energy: -470.876 where: short stacking energy: -217.022 Base-Backbone interact. energy: -0.805 local terms energy: -212.929395 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -58.362 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -649.812705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.812705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.234040 (E_RNA) where: Base-Base interactions energy: -441.168 where: short stacking energy: -199.428 Base-Backbone interact. energy: 0.321 local terms energy: -209.387068 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -56.231 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: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -648.252321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.252321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.975633 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -203.799 Base-Backbone interact. energy: -0.193 local terms energy: -209.958832 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -637.685390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.685390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.575751 (E_RNA) where: Base-Base interactions energy: -435.783 where: short stacking energy: -209.081 Base-Backbone interact. energy: -0.079 local terms energy: -203.714135 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -632.425294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.425294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.276056 (E_RNA) where: Base-Base interactions energy: -436.556 where: short stacking energy: -191.586 Base-Backbone interact. energy: -0.259 local terms energy: -196.461184 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -59.476 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -595.157582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.157582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794311 (E_RNA) where: Base-Base interactions energy: -419.021 where: short stacking energy: -183.689 Base-Backbone interact. energy: -0.330 local terms energy: -176.443308 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -51.452 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: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -605.116534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.116534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.583489 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -186.376 Base-Backbone interact. energy: -0.097 local terms energy: -183.986952 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -61.390 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -741.528782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.528782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.705372 (E_RNA) where: Base-Base interactions energy: -510.688 where: short stacking energy: -226.831 Base-Backbone interact. energy: -0.616 local terms energy: -230.400942 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -66.002 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -706.733721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.733721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.055199 (E_RNA) where: Base-Base interactions energy: -485.983 where: short stacking energy: -226.311 Base-Backbone interact. energy: -0.904 local terms energy: -220.167898 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -63.528 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -683.223212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.223212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.764580 (E_RNA) where: Base-Base interactions energy: -478.392 where: short stacking energy: -234.416 Base-Backbone interact. energy: -0.351 local terms energy: -205.021424 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -57.280 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -664.627616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.627616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.994536 (E_RNA) where: Base-Base interactions energy: -455.912 where: short stacking energy: -208.825 Base-Backbone interact. energy: -0.764 local terms energy: -208.318791 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -52.278 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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -656.061270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.061270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.693753 (E_RNA) where: Base-Base interactions energy: -449.933 where: short stacking energy: -201.694 Base-Backbone interact. energy: -0.259 local terms energy: -206.501639 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -56.550 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -645.215930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.215930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.876476 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -202.885 Base-Backbone interact. energy: -0.035 local terms energy: -206.660562 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -58.417 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -638.287219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.287219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.920521 (E_RNA) where: Base-Base interactions energy: -450.378 where: short stacking energy: -204.112 Base-Backbone interact. energy: 1.640 local terms energy: -190.182714 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -47.598 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: 387 Temperature: 1.250000 Total energy: -625.618070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.618070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.993712 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -195.350 Base-Backbone interact. energy: 2.740 local terms energy: -194.816372 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -587.125044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.125044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.329832 (E_RNA) where: Base-Base interactions energy: -398.444 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.603 local terms energy: -189.282164 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -43.593 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: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -571.012008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.012008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.425900 (E_RNA) where: Base-Base interactions energy: -399.980 where: short stacking energy: -162.756 Base-Backbone interact. energy: -1.145 local terms energy: -173.301548 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -747.812338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.812338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.975315 (E_RNA) where: Base-Base interactions energy: -522.079 where: short stacking energy: -227.122 Base-Backbone interact. energy: -0.366 local terms energy: -225.529896 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -63.222 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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -719.144673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.144673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.303289 (E_RNA) where: Base-Base interactions energy: -496.230 where: short stacking energy: -236.400 Base-Backbone interact. energy: -0.788 local terms energy: -222.285074 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -63.905 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -692.912079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.912079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.178992 (E_RNA) where: Base-Base interactions energy: -473.890 where: short stacking energy: -210.038 Base-Backbone interact. energy: -0.011 local terms energy: -219.277224 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -686.071588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.071588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.367814 (E_RNA) where: Base-Base interactions energy: -460.544 where: short stacking energy: -213.714 Base-Backbone interact. energy: -0.168 local terms energy: -225.656536 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -646.850256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.850256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.068397 (E_RNA) where: Base-Base interactions energy: -455.854 where: short stacking energy: -197.345 Base-Backbone interact. energy: -0.311 local terms energy: -190.902786 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -55.989 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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -645.792297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.792297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.340920 (E_RNA) where: Base-Base interactions energy: -455.448 where: short stacking energy: -214.879 Base-Backbone interact. energy: 0.798 local terms energy: -191.690488 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -62.441 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -601.286712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.286712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.861162 (E_RNA) where: Base-Base interactions energy: -418.026 where: short stacking energy: -170.223 Base-Backbone interact. energy: 1.652 local terms energy: -185.487317 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -44.799 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: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -629.758512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.758512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.329029 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -191.239 Base-Backbone interact. energy: -0.215 local terms energy: -194.956308 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -55.472 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: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -588.323680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.323680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.579476 (E_RNA) where: Base-Base interactions energy: -399.785 where: short stacking energy: -174.832 Base-Backbone interact. energy: -0.831 local terms energy: -188.963521 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -56.716 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -570.836228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.836228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.588493 (E_RNA) where: Base-Base interactions energy: -395.146 where: short stacking energy: -185.813 Base-Backbone interact. energy: -0.532 local terms energy: -175.910496 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -744.740141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.740141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.970721 (E_RNA) where: Base-Base interactions energy: -506.983 where: short stacking energy: -228.815 Base-Backbone interact. energy: -1.794 local terms energy: -236.194324 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -65.414 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: 389 Temperature: 0.950000 Total energy: -708.374691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.374691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.044768 (E_RNA) where: Base-Base interactions energy: -479.141 where: short stacking energy: -227.908 Base-Backbone interact. energy: -0.644 local terms energy: -229.258931 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -65.526 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -691.410291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.410291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.649721 (E_RNA) where: Base-Base interactions energy: -467.714 where: short stacking energy: -210.138 Base-Backbone interact. energy: -0.226 local terms energy: -223.709841 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -65.311 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -672.042134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.042134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.265940 (E_RNA) where: Base-Base interactions energy: -458.469 where: short stacking energy: -213.007 Base-Backbone interact. energy: -0.693 local terms energy: -213.104490 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -60.820 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -680.456257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.456257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.746350 (E_RNA) where: Base-Base interactions energy: -463.390 where: short stacking energy: -203.788 Base-Backbone interact. energy: -0.125 local terms energy: -217.231360 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -64.624 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -646.479898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.479898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.406163 (E_RNA) where: Base-Base interactions energy: -445.050 where: short stacking energy: -209.621 Base-Backbone interact. energy: -1.180 local terms energy: -201.176032 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -58.668 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -616.212502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.212502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.276956 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -193.284 Base-Backbone interact. energy: 5.458 local terms energy: -184.601136 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -634.686794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.686794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.043885 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -186.443 Base-Backbone interact. energy: 0.661 local terms energy: -192.960464 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -579.787757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.787757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.916621 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.102 local terms energy: -172.803278 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -564.234137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.234137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.035805 (E_RNA) where: Base-Base interactions energy: -383.249 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.267 local terms energy: -182.520038 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 1.802 (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: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -737.729194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.729194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.991386 (E_RNA) where: Base-Base interactions energy: -506.285 where: short stacking energy: -229.504 Base-Backbone interact. energy: -0.706 local terms energy: -231.000597 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -61.952 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: 390 Temperature: 0.950000 Total energy: -693.027544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.027544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.480564 (E_RNA) where: Base-Base interactions energy: -476.947 where: short stacking energy: -212.870 Base-Backbone interact. energy: -1.916 local terms energy: -214.617830 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -58.882 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: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -706.892820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.892820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.965639 (E_RNA) where: Base-Base interactions energy: -487.519 where: short stacking energy: -212.660 Base-Backbone interact. energy: -0.012 local terms energy: -219.435215 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -688.022412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.022412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.094302 (E_RNA) where: Base-Base interactions energy: -486.861 where: short stacking energy: -215.477 Base-Backbone interact. energy: -0.475 local terms energy: -200.758449 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -55.679 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: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -672.011104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.011104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.383805 (E_RNA) where: Base-Base interactions energy: -466.945 where: short stacking energy: -215.616 Base-Backbone interact. energy: -0.516 local terms energy: -204.922860 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -58.857 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -676.966103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.966103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.249969 (E_RNA) where: Base-Base interactions energy: -464.482 where: short stacking energy: -201.179 Base-Backbone interact. energy: -0.094 local terms energy: -212.673813 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -58.535 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -601.261398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.261398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.839612 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -185.973 Base-Backbone interact. energy: -1.066 local terms energy: -183.335113 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -612.537370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.537370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.508237 (E_RNA) where: Base-Base interactions energy: -416.834 where: short stacking energy: -191.856 Base-Backbone interact. energy: -0.444 local terms energy: -196.229832 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -580.238114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.238114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744835 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -184.621 Base-Backbone interact. energy: -0.433 local terms energy: -166.175391 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -52.686 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: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -546.447576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.447576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.780518 (E_RNA) where: Base-Base interactions energy: -387.385 where: short stacking energy: -152.260 Base-Backbone interact. energy: -0.912 local terms energy: -158.483042 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -755.173268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.173268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.276641 (E_RNA) where: Base-Base interactions energy: -533.529 where: short stacking energy: -235.882 Base-Backbone interact. energy: -0.087 local terms energy: -221.660725 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -59.883 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -708.505292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.505292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.739563 (E_RNA) where: Base-Base interactions energy: -492.520 where: short stacking energy: -224.682 Base-Backbone interact. energy: 1.480 local terms energy: -217.699705 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -62.837 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: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -707.804549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.804549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.227877 (E_RNA) where: Base-Base interactions energy: -497.449 where: short stacking energy: -239.623 Base-Backbone interact. energy: -0.166 local terms energy: -210.612399 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -61.310 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: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -676.372594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.372594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.384797 (E_RNA) where: Base-Base interactions energy: -474.377 where: short stacking energy: -217.632 Base-Backbone interact. energy: -1.640 local terms energy: -201.367984 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -62.593 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: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -676.047070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.047070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.452576 (E_RNA) where: Base-Base interactions energy: -464.033 where: short stacking energy: -201.223 Base-Backbone interact. energy: -0.173 local terms energy: -212.245981 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -55.838 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -631.841678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.841678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.447585 (E_RNA) where: Base-Base interactions energy: -439.677 where: short stacking energy: -182.314 Base-Backbone interact. energy: 1.104 local terms energy: -193.873895 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -46.284 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: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -621.463344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.463344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.863186 (E_RNA) where: Base-Base interactions energy: -443.091 where: short stacking energy: -203.707 Base-Backbone interact. energy: -0.015 local terms energy: -178.756998 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -627.655887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.655887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.186327 (E_RNA) where: Base-Base interactions energy: -437.084 where: short stacking energy: -184.519 Base-Backbone interact. energy: -0.037 local terms energy: -191.065060 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -56.432 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: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -582.806018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.806018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.610954 (E_RNA) where: Base-Base interactions energy: -402.046 where: short stacking energy: -182.894 Base-Backbone interact. energy: -0.135 local terms energy: -181.429631 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -45.146 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: 391 Temperature: 1.350000 Total energy: -582.518668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.518668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.998745 (E_RNA) where: Base-Base interactions energy: -411.463 where: short stacking energy: -189.102 Base-Backbone interact. energy: -0.544 local terms energy: -171.991760 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 1.480 (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: 392 Temperature: 0.900000 Total energy: -734.592733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.592733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.047908 (E_RNA) where: Base-Base interactions energy: -495.284 where: short stacking energy: -240.571 Base-Backbone interact. energy: -0.259 local terms energy: -239.504987 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -724.238432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.238432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.559744 (E_RNA) where: Base-Base interactions energy: -517.455 where: short stacking energy: -224.291 Base-Backbone interact. energy: -1.097 local terms energy: -206.007639 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -58.674 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: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -692.258148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.258148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.576761 (E_RNA) where: Base-Base interactions energy: -479.006 where: short stacking energy: -220.460 Base-Backbone interact. energy: -0.332 local terms energy: -213.238694 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -699.734244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.734244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.197312 (E_RNA) where: Base-Base interactions energy: -470.907 where: short stacking energy: -220.665 Base-Backbone interact. energy: -0.685 local terms energy: -228.605502 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -64.485 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: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -669.636775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.636775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.937184 (E_RNA) where: Base-Base interactions energy: -459.225 where: short stacking energy: -202.125 Base-Backbone interact. energy: -0.188 local terms energy: -210.524109 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -57.031 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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -626.388963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.388963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.734920 (E_RNA) where: Base-Base interactions energy: -445.337 where: short stacking energy: -192.553 Base-Backbone interact. energy: -0.346 local terms energy: -181.052730 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -640.606416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.606416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.103707 (E_RNA) where: Base-Base interactions energy: -446.688 where: short stacking energy: -205.553 Base-Backbone interact. energy: -0.860 local terms energy: -193.555441 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -63.873 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -625.481826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.481826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.551221 (E_RNA) where: Base-Base interactions energy: -445.142 where: short stacking energy: -208.673 Base-Backbone interact. energy: -0.703 local terms energy: -180.705855 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -55.072 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -621.480635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.480635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.185671 (E_RNA) where: Base-Base interactions energy: -420.835 where: short stacking energy: -185.347 Base-Backbone interact. energy: -0.627 local terms energy: -200.722837 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -57.829 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -569.910028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.910028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.974877 (E_RNA) where: Base-Base interactions energy: -395.532 where: short stacking energy: -186.529 Base-Backbone interact. energy: 2.556 local terms energy: -182.998171 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -56.108 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -725.106708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.106708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.738513 (E_RNA) where: Base-Base interactions energy: -492.333 where: short stacking energy: -225.697 Base-Backbone interact. energy: 1.458 local terms energy: -234.863619 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -64.921 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: 393 Temperature: 0.950000 Total energy: -728.890019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.890019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.100166 (E_RNA) where: Base-Base interactions energy: -507.767 where: short stacking energy: -216.899 Base-Backbone interact. energy: -0.127 local terms energy: -221.205843 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -62.455 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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -674.009783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.009783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.403818 (E_RNA) where: Base-Base interactions energy: -467.036 where: short stacking energy: -209.553 Base-Backbone interact. energy: -1.144 local terms energy: -206.223099 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -60.026 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: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -677.469534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.469534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.723065 (E_RNA) where: Base-Base interactions energy: -473.568 where: short stacking energy: -219.332 Base-Backbone interact. energy: -0.392 local terms energy: -203.762433 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -61.897 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -674.403112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.403112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.958552 (E_RNA) where: Base-Base interactions energy: -466.498 where: short stacking energy: -211.802 Base-Backbone interact. energy: -0.160 local terms energy: -208.300362 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -61.814 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: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -650.336305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.336305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.726104 (E_RNA) where: Base-Base interactions energy: -454.715 where: short stacking energy: -200.577 Base-Backbone interact. energy: -0.253 local terms energy: -195.757983 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -609.438871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.438871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.335384 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -176.749 Base-Backbone interact. energy: 0.319 local terms energy: -189.437595 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -621.551523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.551523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.533493 (E_RNA) where: Base-Base interactions energy: -429.317 where: short stacking energy: -196.207 Base-Backbone interact. energy: -0.100 local terms energy: -193.116639 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -55.834 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: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -593.833553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.833553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.834684 (E_RNA) where: Base-Base interactions energy: -395.816 where: short stacking energy: -180.273 Base-Backbone interact. energy: -1.116 local terms energy: -197.902366 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.549 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: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -544.542073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.542073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.000825 (E_RNA) where: Base-Base interactions energy: -382.233 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.108 local terms energy: -165.659450 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -731.111566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.111566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.285890 (E_RNA) where: Base-Base interactions energy: -491.591 where: short stacking energy: -219.538 Base-Backbone interact. energy: -2.915 local terms energy: -236.779498 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -65.069 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: 394 Temperature: 0.950000 Total energy: -727.582595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.582595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.887352 (E_RNA) where: Base-Base interactions energy: -509.863 where: short stacking energy: -227.469 Base-Backbone interact. energy: -2.256 local terms energy: -215.768217 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -63.430 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -698.594847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.594847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.124527 (E_RNA) where: Base-Base interactions energy: -476.297 where: short stacking energy: -221.192 Base-Backbone interact. energy: -0.064 local terms energy: -222.764091 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -63.153 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -679.505808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.505808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.638193 (E_RNA) where: Base-Base interactions energy: -469.897 where: short stacking energy: -211.291 Base-Backbone interact. energy: -0.385 local terms energy: -209.355706 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -677.561244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.561244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.151550 (E_RNA) where: Base-Base interactions energy: -464.733 where: short stacking energy: -215.599 Base-Backbone interact. energy: -0.599 local terms energy: -212.819416 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -659.412104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.412104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.172430 (E_RNA) where: Base-Base interactions energy: -448.185 where: short stacking energy: -204.255 Base-Backbone interact. energy: 0.024 local terms energy: -212.011347 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -59.894 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -645.710320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.710320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.483100 (E_RNA) where: Base-Base interactions energy: -443.520 where: short stacking energy: -204.278 Base-Backbone interact. energy: -1.807 local terms energy: -201.156250 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -56.665 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: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -631.971240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.971240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.254257 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -192.679 Base-Backbone interact. energy: -0.787 local terms energy: -194.578486 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -59.865 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: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -580.390924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.390924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.692414 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -186.123 Base-Backbone interact. energy: -0.734 local terms energy: -171.865881 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -47.577 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: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -582.526487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.526487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.177708 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -191.917 Base-Backbone interact. energy: -0.041 local terms energy: -190.075063 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -722.565798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.565798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.964422 (E_RNA) where: Base-Base interactions energy: -495.478 where: short stacking energy: -233.838 Base-Backbone interact. energy: -2.318 local terms energy: -225.169057 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -58.722 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -708.040005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.040005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.357242 (E_RNA) where: Base-Base interactions energy: -485.264 where: short stacking energy: -226.468 Base-Backbone interact. energy: -1.044 local terms energy: -222.049467 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -63.657 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: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -715.972533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.972533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.475605 (E_RNA) where: Base-Base interactions energy: -502.409 where: short stacking energy: -217.292 Base-Backbone interact. energy: -0.196 local terms energy: -213.869999 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -670.480437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.480437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.617803 (E_RNA) where: Base-Base interactions energy: -464.549 where: short stacking energy: -211.317 Base-Backbone interact. energy: -2.276 local terms energy: -203.793504 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -681.116827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.116827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.934103 (E_RNA) where: Base-Base interactions energy: -466.995 where: short stacking energy: -223.981 Base-Backbone interact. energy: -1.653 local terms energy: -213.286030 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -60.572 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -643.103659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.103659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.391720 (E_RNA) where: Base-Base interactions energy: -460.767 where: short stacking energy: -213.371 Base-Backbone interact. energy: 0.813 local terms energy: -183.437948 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -648.443636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.443636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.631056 (E_RNA) where: Base-Base interactions energy: -454.681 where: short stacking energy: -199.068 Base-Backbone interact. energy: -0.081 local terms energy: -193.868740 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -54.804 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -618.211561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.211561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.587721 (E_RNA) where: Base-Base interactions energy: -437.048 where: short stacking energy: -190.653 Base-Backbone interact. energy: -0.191 local terms energy: -181.348398 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -555.544336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.544336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.834978 (E_RNA) where: Base-Base interactions energy: -393.539 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.660 local terms energy: -161.636326 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -565.635439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.635439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.030056 (E_RNA) where: Base-Base interactions energy: -396.685 where: short stacking energy: -175.134 Base-Backbone interact. energy: 3.110 local terms energy: -172.455439 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -714.602033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.602033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.446574 (E_RNA) where: Base-Base interactions energy: -492.202 where: short stacking energy: -234.732 Base-Backbone interact. energy: 0.700 local terms energy: -223.943898 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -57.735 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: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -719.570467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.570467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.778369 (E_RNA) where: Base-Base interactions energy: -497.054 where: short stacking energy: -244.721 Base-Backbone interact. energy: -0.318 local terms energy: -222.405987 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -733.482516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.482516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.919586 (E_RNA) where: Base-Base interactions energy: -515.701 where: short stacking energy: -222.690 Base-Backbone interact. energy: 0.190 local terms energy: -218.408378 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -61.501 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -691.045188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.045188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.713120 (E_RNA) where: Base-Base interactions energy: -482.973 where: short stacking energy: -223.851 Base-Backbone interact. energy: -0.029 local terms energy: -208.711378 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -56.595 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -659.328394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.328394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.948254 (E_RNA) where: Base-Base interactions energy: -461.302 where: short stacking energy: -196.444 Base-Backbone interact. energy: -0.529 local terms energy: -198.117590 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -662.625663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.625663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.854356 (E_RNA) where: Base-Base interactions energy: -461.865 where: short stacking energy: -201.212 Base-Backbone interact. energy: -0.354 local terms energy: -200.634948 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -57.407 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -629.606144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.606144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.778777 (E_RNA) where: Base-Base interactions energy: -422.963 where: short stacking energy: -192.101 Base-Backbone interact. energy: -0.661 local terms energy: -206.155164 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -651.540992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.540992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.379394 (E_RNA) where: Base-Base interactions energy: -456.109 where: short stacking energy: -208.144 Base-Backbone interact. energy: 1.435 local terms energy: -197.705013 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -64.032 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -582.916417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.916417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.627075 (E_RNA) where: Base-Base interactions energy: -411.801 where: short stacking energy: -183.035 Base-Backbone interact. energy: 3.266 local terms energy: -175.092304 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -48.848 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -597.724857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.724857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.581185 (E_RNA) where: Base-Base interactions energy: -407.447 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.425 local terms energy: -190.709774 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.744 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: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -723.738012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.738012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.815283 (E_RNA) where: Base-Base interactions energy: -498.454 where: short stacking energy: -232.620 Base-Backbone interact. energy: -0.025 local terms energy: -225.336110 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -63.988 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: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -728.165906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.165906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.397846 (E_RNA) where: Base-Base interactions energy: -514.887 where: short stacking energy: -220.977 Base-Backbone interact. energy: -0.340 local terms energy: -213.170433 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -61.317 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -702.334337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.334337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.631123 (E_RNA) where: Base-Base interactions energy: -497.379 where: short stacking energy: -232.328 Base-Backbone interact. energy: -0.396 local terms energy: -204.856072 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -66.187 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -685.765671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.765671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.292869 (E_RNA) where: Base-Base interactions energy: -479.324 where: short stacking energy: -212.508 Base-Backbone interact. energy: -0.456 local terms energy: -206.513053 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -649.992860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.992860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.292500 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -211.248 Base-Backbone interact. energy: -1.321 local terms energy: -206.237935 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -58.175 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: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -634.036988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.036988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.494360 (E_RNA) where: Base-Base interactions energy: -436.199 where: short stacking energy: -205.225 Base-Backbone interact. energy: -1.430 local terms energy: -196.865145 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -632.417720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.417720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.112190 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -198.884 Base-Backbone interact. energy: 0.578 local terms energy: -200.371930 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -54.795 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: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -616.598438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.598438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.724744 (E_RNA) where: Base-Base interactions energy: -430.225 where: short stacking energy: -198.946 Base-Backbone interact. energy: -0.041 local terms energy: -187.458269 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -62.488 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: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -581.253218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.253218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.670083 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -180.553 Base-Backbone interact. energy: -0.276 local terms energy: -177.292831 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -48.165 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: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -581.935936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.935936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.830117 (E_RNA) where: Base-Base interactions energy: -396.754 where: short stacking energy: -176.050 Base-Backbone interact. energy: -1.708 local terms energy: -184.367345 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -41.945 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: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -750.231789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.231789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.443753 (E_RNA) where: Base-Base interactions energy: -527.408 where: short stacking energy: -231.597 Base-Backbone interact. energy: -0.187 local terms energy: -222.848759 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -67.603 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: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -718.625652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.625652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.926587 (E_RNA) where: Base-Base interactions energy: -495.913 where: short stacking energy: -232.470 Base-Backbone interact. energy: -0.171 local terms energy: -222.842281 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -65.087 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: 398 Temperature: 1.000000 Total energy: -678.074775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.074775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.137987 (E_RNA) where: Base-Base interactions energy: -465.345 where: short stacking energy: -213.050 Base-Backbone interact. energy: -1.170 local terms energy: -211.623376 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -683.004337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.004337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.491746 (E_RNA) where: Base-Base interactions energy: -460.859 where: short stacking energy: -211.988 Base-Backbone interact. energy: 0.141 local terms energy: -222.773994 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -58.996 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: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -668.780393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.780393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.025695 (E_RNA) where: Base-Base interactions energy: -454.056 where: short stacking energy: -197.385 Base-Backbone interact. energy: -1.591 local terms energy: -213.378113 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -60.535 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: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -648.477536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.477536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.902949 (E_RNA) where: Base-Base interactions energy: -455.887 where: short stacking energy: -197.383 Base-Backbone interact. energy: -0.184 local terms energy: -192.831929 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -632.329507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.329507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.991936 (E_RNA) where: Base-Base interactions energy: -440.816 where: short stacking energy: -204.478 Base-Backbone interact. energy: -0.082 local terms energy: -192.093711 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -58.941 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -625.134882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.134882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.885969 (E_RNA) where: Base-Base interactions energy: -435.927 where: short stacking energy: -199.176 Base-Backbone interact. energy: 0.366 local terms energy: -190.324951 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -50.333 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: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -594.226365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.101482 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.642 local terms energy: -177.624459 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -568.792692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.792692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.253403 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -173.593 Base-Backbone interact. energy: -2.339 local terms energy: -167.261219 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -46.030 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: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -750.012176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.012176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.319617 (E_RNA) where: Base-Base interactions energy: -516.896 where: short stacking energy: -223.369 Base-Backbone interact. energy: 0.840 local terms energy: -234.263299 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -65.566 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: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -711.187800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.187800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.264389 (E_RNA) where: Base-Base interactions energy: -491.533 where: short stacking energy: -224.145 Base-Backbone interact. energy: -0.426 local terms energy: -219.305087 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -62.402 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: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -687.748059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.748059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.285622 (E_RNA) where: Base-Base interactions energy: -469.731 where: short stacking energy: -209.116 Base-Backbone interact. energy: -0.047 local terms energy: -218.507939 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -60.259 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -675.636363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.636363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.864536 (E_RNA) where: Base-Base interactions energy: -464.991 where: short stacking energy: -225.184 Base-Backbone interact. energy: -0.213 local terms energy: -210.660998 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -66.838 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: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -648.240218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.240218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.048714 (E_RNA) where: Base-Base interactions energy: -441.000 where: short stacking energy: -205.278 Base-Backbone interact. energy: -1.134 local terms energy: -206.914827 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -56.425 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: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -644.287007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.287007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.004569 (E_RNA) where: Base-Base interactions energy: -445.036 where: short stacking energy: -208.956 Base-Backbone interact. energy: 0.270 local terms energy: -200.237973 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -60.761 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: 399 Temperature: 1.200000 Total energy: -601.449940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.449940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.757642 (E_RNA) where: Base-Base interactions energy: -414.143 where: short stacking energy: -177.564 Base-Backbone interact. energy: -0.092 local terms energy: -188.522904 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -608.071523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.071523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.455901 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -184.418 Base-Backbone interact. energy: -0.251 local terms energy: -182.517595 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -55.502 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -607.357720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.357720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.705075 (E_RNA) where: Base-Base interactions energy: -436.788 where: short stacking energy: -207.117 Base-Backbone interact. energy: -0.422 local terms energy: -170.495493 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -571.304047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.304047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324407 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.830 local terms energy: -190.040163 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -48.765 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: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -747.228674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.228674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.903789 (E_RNA) where: Base-Base interactions energy: -517.579 where: short stacking energy: -226.423 Base-Backbone interact. energy: -1.538 local terms energy: -228.786923 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -64.938 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: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -704.140371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.140371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.360408 (E_RNA) where: Base-Base interactions energy: -480.653 where: short stacking energy: -219.799 Base-Backbone interact. energy: -0.245 local terms energy: -223.462940 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -64.284 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -701.834939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.834939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.077640 (E_RNA) where: Base-Base interactions energy: -479.090 where: short stacking energy: -222.563 Base-Backbone interact. energy: 1.543 local terms energy: -224.530611 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -68.215 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -671.172642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.172642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.541492 (E_RNA) where: Base-Base interactions energy: -457.465 where: short stacking energy: -201.165 Base-Backbone interact. energy: -1.480 local terms energy: -212.596458 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -57.876 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: 400 Temperature: 1.100000 Total energy: -656.854523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.854523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.142824 (E_RNA) where: Base-Base interactions energy: -451.347 where: short stacking energy: -201.683 Base-Backbone interact. energy: -0.617 local terms energy: -206.178386 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -58.975 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: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -645.020888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.020888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.351144 (E_RNA) where: Base-Base interactions energy: -438.829 where: short stacking energy: -194.923 Base-Backbone interact. energy: -0.077 local terms energy: -207.444873 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -54.404 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: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -642.073485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.073485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.373401 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -197.340 Base-Backbone interact. energy: -0.090 local terms energy: -210.343407 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -57.291 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -580.200570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.200570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.886747 (E_RNA) where: Base-Base interactions energy: -410.737 where: short stacking energy: -183.878 Base-Backbone interact. energy: -0.113 local terms energy: -170.036193 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -40.365 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: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -600.980482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.980482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.296320 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -192.305 Base-Backbone interact. energy: -0.522 local terms energy: -180.505393 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -57.283 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: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -584.871303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.871303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.579941 (E_RNA) where: Base-Base interactions energy: -393.581 where: short stacking energy: -174.684 Base-Backbone interact. energy: -0.752 local terms energy: -191.246516 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -745.212665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.212665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.663566 (E_RNA) where: Base-Base interactions energy: -517.185 where: short stacking energy: -221.732 Base-Backbone interact. energy: -0.009 local terms energy: -228.470133 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -66.058 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -709.687549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.687549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.142076 (E_RNA) where: Base-Base interactions energy: -487.181 where: short stacking energy: -230.649 Base-Backbone interact. energy: -0.673 local terms energy: -222.288483 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -695.478685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.478685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.307461 (E_RNA) where: Base-Base interactions energy: -474.237 where: short stacking energy: -226.843 Base-Backbone interact. energy: -0.400 local terms energy: -221.670432 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -59.941 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -676.828013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.828013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.177262 (E_RNA) where: Base-Base interactions energy: -462.209 where: short stacking energy: -215.199 Base-Backbone interact. energy: -1.362 local terms energy: -213.606436 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -57.056 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: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -650.555437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.555437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.562800 (E_RNA) where: Base-Base interactions energy: -440.950 where: short stacking energy: -205.525 Base-Backbone interact. energy: -0.929 local terms energy: -209.684420 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -60.432 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -666.911930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.911930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.123398 (E_RNA) where: Base-Base interactions energy: -459.452 where: short stacking energy: -210.740 Base-Backbone interact. energy: -0.384 local terms energy: -207.287478 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -632.350615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.350615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.153984 (E_RNA) where: Base-Base interactions energy: -445.225 where: short stacking energy: -194.060 Base-Backbone interact. energy: 0.039 local terms energy: -187.967632 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -58.948 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: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -622.467632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.467632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.980117 (E_RNA) where: Base-Base interactions energy: -440.162 where: short stacking energy: -190.479 Base-Backbone interact. energy: 0.970 local terms energy: -183.788062 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -49.516 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: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -558.312565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.312565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.984252 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -166.323 Base-Backbone interact. energy: -1.243 local terms energy: -174.122262 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -592.452911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.452911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.993600 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -188.533 Base-Backbone interact. energy: -0.950 local terms energy: -163.341002 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -718.683404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.683404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.987706 (E_RNA) where: Base-Base interactions energy: -498.377 where: short stacking energy: -228.584 Base-Backbone interact. energy: -0.073 local terms energy: -220.538291 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -69.086 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -737.447478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.447478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.545201 (E_RNA) where: Base-Base interactions energy: -516.097 where: short stacking energy: -229.744 Base-Backbone interact. energy: 0.857 local terms energy: -222.305166 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -64.661 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -670.757403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.757403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.269147 (E_RNA) where: Base-Base interactions energy: -452.238 where: short stacking energy: -209.713 Base-Backbone interact. energy: -0.089 local terms energy: -218.942239 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -56.685 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -654.919045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.919045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.346604 (E_RNA) where: Base-Base interactions energy: -451.661 where: short stacking energy: -194.349 Base-Backbone interact. energy: -0.056 local terms energy: -203.629648 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -659.502661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.502661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.870748 (E_RNA) where: Base-Base interactions energy: -463.447 where: short stacking energy: -212.780 Base-Backbone interact. energy: -0.188 local terms energy: -196.236115 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -61.117 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -635.685218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.685218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.959462 (E_RNA) where: Base-Base interactions energy: -442.545 where: short stacking energy: -185.106 Base-Backbone interact. energy: -0.839 local terms energy: -192.576108 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -641.733027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.733027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.176079 (E_RNA) where: Base-Base interactions energy: -453.006 where: short stacking energy: -185.694 Base-Backbone interact. energy: 0.640 local terms energy: -189.809747 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -48.987 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: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -624.266082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.266082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.602317 (E_RNA) where: Base-Base interactions energy: -433.537 where: short stacking energy: -195.341 Base-Backbone interact. energy: -0.209 local terms energy: -190.856069 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -57.251 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -550.595649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.595649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.258423 (E_RNA) where: Base-Base interactions energy: -380.510 where: short stacking energy: -174.425 Base-Backbone interact. energy: -1.761 local terms energy: -170.986985 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -44.081 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: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -579.965285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.965285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.564814 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -185.561 Base-Backbone interact. energy: -0.914 local terms energy: -166.613917 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -49.752 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: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -729.280821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.280821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.362039 (E_RNA) where: Base-Base interactions energy: -494.930 where: short stacking energy: -236.074 Base-Backbone interact. energy: -0.102 local terms energy: -234.329781 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -71.051 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -731.301517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.301517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.361944 (E_RNA) where: Base-Base interactions energy: -505.565 where: short stacking energy: -219.530 Base-Backbone interact. energy: -0.981 local terms energy: -224.816514 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -61.301 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: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -675.398533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.398533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.688530 (E_RNA) where: Base-Base interactions energy: -464.305 where: short stacking energy: -209.127 Base-Backbone interact. energy: -0.142 local terms energy: -211.241496 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -683.508132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.508132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.881562 (E_RNA) where: Base-Base interactions energy: -475.350 where: short stacking energy: -215.731 Base-Backbone interact. energy: -0.108 local terms energy: -208.423605 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -61.700 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: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -663.461483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.461483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.730498 (E_RNA) where: Base-Base interactions energy: -452.564 where: short stacking energy: -209.109 Base-Backbone interact. energy: -0.030 local terms energy: -211.136948 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -56.169 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: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -634.475743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.475743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.058031 (E_RNA) where: Base-Base interactions energy: -442.811 where: short stacking energy: -200.288 Base-Backbone interact. energy: -0.727 local terms energy: -191.520014 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -57.213 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: 403 Temperature: 1.200000 Total energy: -620.098146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.098146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.747826 (E_RNA) where: Base-Base interactions energy: -445.515 where: short stacking energy: -195.968 Base-Backbone interact. energy: -0.770 local terms energy: -174.462487 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -619.416083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.416083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.072154 (E_RNA) where: Base-Base interactions energy: -430.789 where: short stacking energy: -194.897 Base-Backbone interact. energy: 6.054 local terms energy: -195.337864 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -57.094 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: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -580.891368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.891368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.510981 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -176.677 Base-Backbone interact. energy: -0.788 local terms energy: -172.251183 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -46.216 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: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -574.185770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.185770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.077670 (E_RNA) where: Base-Base interactions energy: -408.829 where: short stacking energy: -174.965 Base-Backbone interact. energy: -0.531 local terms energy: -165.717135 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -54.764 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: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -727.121277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.121277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.324949 (E_RNA) where: Base-Base interactions energy: -507.268 where: short stacking energy: -240.669 Base-Backbone interact. energy: -0.527 local terms energy: -219.530627 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -68.613 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: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -717.571180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.571180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.926910 (E_RNA) where: Base-Base interactions energy: -490.526 where: short stacking energy: -233.105 Base-Backbone interact. energy: -0.054 local terms energy: -227.347039 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -65.839 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -694.529527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.529527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.109381 (E_RNA) where: Base-Base interactions energy: -478.600 where: short stacking energy: -224.067 Base-Backbone interact. energy: -0.058 local terms energy: -216.451378 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -67.288 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -686.786074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.786074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.964561 (E_RNA) where: Base-Base interactions energy: -474.681 where: short stacking energy: -225.162 Base-Backbone interact. energy: -0.044 local terms energy: -212.239619 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -56.828 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: 404 Temperature: 1.100000 Total energy: -679.487863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.487863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.649076 (E_RNA) where: Base-Base interactions energy: -470.975 where: short stacking energy: -210.560 Base-Backbone interact. energy: -0.235 local terms energy: -208.439135 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -624.371354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.371354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.010946 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.407 local terms energy: -197.979530 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -39.594 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: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -638.486035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.486035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.042982 (E_RNA) where: Base-Base interactions energy: -443.971 where: short stacking energy: -179.095 Base-Backbone interact. energy: -0.172 local terms energy: -194.899514 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -604.125875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.125875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.872370 (E_RNA) where: Base-Base interactions energy: -426.124 where: short stacking energy: -191.151 Base-Backbone interact. energy: -0.256 local terms energy: -178.492217 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -584.520353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.520353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.369010 (E_RNA) where: Base-Base interactions energy: -397.675 where: short stacking energy: -174.720 Base-Backbone interact. energy: -0.724 local terms energy: -186.970343 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -53.122 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: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -576.206897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.206897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.194575 (E_RNA) where: Base-Base interactions energy: -399.836 where: short stacking energy: -175.987 Base-Backbone interact. energy: -0.109 local terms energy: -177.249603 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -736.745515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.745515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.421490 (E_RNA) where: Base-Base interactions energy: -499.222 where: short stacking energy: -239.850 Base-Backbone interact. energy: -0.897 local terms energy: -237.301778 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -68.027 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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -701.917964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.917964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.786628 (E_RNA) where: Base-Base interactions energy: -470.023 where: short stacking energy: -221.645 Base-Backbone interact. energy: -0.221 local terms energy: -232.542822 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -65.170 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: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -713.511647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.511647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.683689 (E_RNA) where: Base-Base interactions energy: -482.609 where: short stacking energy: -232.188 Base-Backbone interact. energy: -0.460 local terms energy: -230.615105 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -67.298 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: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -674.454958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.454958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.784979 (E_RNA) where: Base-Base interactions energy: -462.482 where: short stacking energy: -223.992 Base-Backbone interact. energy: -0.008 local terms energy: -212.294808 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -59.113 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -652.123780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.123780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.247778 (E_RNA) where: Base-Base interactions energy: -455.306 where: short stacking energy: -199.960 Base-Backbone interact. energy: 0.058 local terms energy: -196.999618 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -58.857 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -633.802690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.802690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.370813 (E_RNA) where: Base-Base interactions energy: -439.227 where: short stacking energy: -193.056 Base-Backbone interact. energy: -0.096 local terms energy: -195.047587 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -54.842 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -611.863233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.863233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.138111 (E_RNA) where: Base-Base interactions energy: -409.174 where: short stacking energy: -183.158 Base-Backbone interact. energy: -0.608 local terms energy: -203.355751 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -54.886 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: 405 Temperature: 1.250000 Total energy: -615.542663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.542663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.958801 (E_RNA) where: Base-Base interactions energy: -421.059 where: short stacking energy: -185.922 Base-Backbone interact. energy: -0.593 local terms energy: -195.307190 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -57.080 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: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -586.578724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.578724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.466770 (E_RNA) where: Base-Base interactions energy: -421.316 where: short stacking energy: -191.835 Base-Backbone interact. energy: -0.286 local terms energy: -165.864357 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -49.138 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: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -545.413106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.413106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.770873 (E_RNA) where: Base-Base interactions energy: -379.603 where: short stacking energy: -161.051 Base-Backbone interact. energy: 0.687 local terms energy: -167.855379 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -728.196090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.196090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.218806 (E_RNA) where: Base-Base interactions energy: -492.905 where: short stacking energy: -220.352 Base-Backbone interact. energy: 0.439 local terms energy: -235.753014 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -60.132 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: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -720.890167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.890167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.391630 (E_RNA) where: Base-Base interactions energy: -499.213 where: short stacking energy: -210.408 Base-Backbone interact. energy: -0.273 local terms energy: -221.905625 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -66.426 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -705.355500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.355500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.777208 (E_RNA) where: Base-Base interactions energy: -481.577 where: short stacking energy: -222.026 Base-Backbone interact. energy: -0.642 local terms energy: -223.558555 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -64.176 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: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -673.231505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.231505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.599342 (E_RNA) where: Base-Base interactions energy: -458.691 where: short stacking energy: -205.501 Base-Backbone interact. energy: 0.033 local terms energy: -214.940980 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -54.159 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: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -647.991251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.991251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.469965 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -202.306 Base-Backbone interact. energy: -0.378 local terms energy: -196.526888 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -54.940 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: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -632.301652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.301652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.936396 (E_RNA) where: Base-Base interactions energy: -439.886 where: short stacking energy: -192.912 Base-Backbone interact. energy: -0.478 local terms energy: -192.572519 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -53.516 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -603.518463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.518463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.211823 (E_RNA) where: Base-Base interactions energy: -408.594 where: short stacking energy: -173.784 Base-Backbone interact. energy: -0.498 local terms energy: -195.119399 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -613.379049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.379049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.103159 (E_RNA) where: Base-Base interactions energy: -428.057 where: short stacking energy: -178.598 Base-Backbone interact. energy: 0.534 local terms energy: -186.579875 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -52.403 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: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -602.399897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.399897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.121438 (E_RNA) where: Base-Base interactions energy: -414.713 where: short stacking energy: -180.435 Base-Backbone interact. energy: 0.642 local terms energy: -189.051007 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -556.670291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.670291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.508858 (E_RNA) where: Base-Base interactions energy: -384.997 where: short stacking energy: -168.820 Base-Backbone interact. energy: 1.918 local terms energy: -174.430096 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -726.812980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.812980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.212542 (E_RNA) where: Base-Base interactions energy: -503.254 where: short stacking energy: -224.879 Base-Backbone interact. energy: -0.063 local terms energy: -223.894983 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -65.684 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -717.368799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.368799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.644339 (E_RNA) where: Base-Base interactions energy: -496.604 where: short stacking energy: -222.719 Base-Backbone interact. energy: -0.294 local terms energy: -220.746878 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -61.034 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -706.259398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.259398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.659969 (E_RNA) where: Base-Base interactions energy: -483.939 where: short stacking energy: -223.146 Base-Backbone interact. energy: -0.178 local terms energy: -222.542395 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -61.115 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: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -674.500439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.500439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.058409 (E_RNA) where: Base-Base interactions energy: -462.233 where: short stacking energy: -204.304 Base-Backbone interact. energy: -0.588 local terms energy: -212.237809 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -644.232890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.232890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.599188 (E_RNA) where: Base-Base interactions energy: -453.709 where: short stacking energy: -205.566 Base-Backbone interact. energy: -0.033 local terms energy: -190.856915 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -54.604 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: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -622.032115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.032115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.507034 (E_RNA) where: Base-Base interactions energy: -421.074 where: short stacking energy: -184.665 Base-Backbone interact. energy: -0.768 local terms energy: -201.664901 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -56.686 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -641.791884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.791884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.240969 (E_RNA) where: Base-Base interactions energy: -445.665 where: short stacking energy: -195.282 Base-Backbone interact. energy: -0.228 local terms energy: -196.348028 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -56.142 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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -615.991579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.991579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.342599 (E_RNA) where: Base-Base interactions energy: -435.780 where: short stacking energy: -196.130 Base-Backbone interact. energy: -0.095 local terms energy: -180.467110 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -585.770744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.770744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.230325 (E_RNA) where: Base-Base interactions energy: -404.384 where: short stacking energy: -175.680 Base-Backbone interact. energy: -0.847 local terms energy: -180.999231 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -52.791 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: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -551.464257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.464257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.370800 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -175.973 Base-Backbone interact. energy: -0.622 local terms energy: -169.967382 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -718.914607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.914607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.301003 (E_RNA) where: Base-Base interactions energy: -494.526 where: short stacking energy: -219.837 Base-Backbone interact. energy: -0.935 local terms energy: -223.840100 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -63.474 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -715.866695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.866695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.033014 (E_RNA) where: Base-Base interactions energy: -504.834 where: short stacking energy: -233.328 Base-Backbone interact. energy: -0.318 local terms energy: -210.880669 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -67.537 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: 408 Temperature: 1.000000 Total energy: -706.702996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.702996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.851437 (E_RNA) where: Base-Base interactions energy: -485.239 where: short stacking energy: -229.706 Base-Backbone interact. energy: -0.602 local terms energy: -221.009746 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -60.171 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: 408 Temperature: 1.050000 Total energy: -686.119272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.119272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.743380 (E_RNA) where: Base-Base interactions energy: -472.528 where: short stacking energy: -216.552 Base-Backbone interact. energy: -0.178 local terms energy: -214.037437 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -61.654 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -665.629370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.629370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.909687 (E_RNA) where: Base-Base interactions energy: -467.278 where: short stacking energy: -227.438 Base-Backbone interact. energy: -1.193 local terms energy: -197.437756 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -60.777 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -640.427551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.427551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.768115 (E_RNA) where: Base-Base interactions energy: -447.977 where: short stacking energy: -199.375 Base-Backbone interact. energy: -1.671 local terms energy: -191.119645 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -54.700 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -610.204156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.204156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.775267 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -194.654 Base-Backbone interact. energy: 0.235 local terms energy: -183.827599 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -616.907916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.907916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.247907 (E_RNA) where: Base-Base interactions energy: -416.605 where: short stacking energy: -181.676 Base-Backbone interact. energy: -0.087 local terms energy: -200.555155 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -599.702849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.702849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.259659 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -186.604 Base-Backbone interact. energy: -0.139 local terms energy: -192.213333 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -562.499460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.499460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248881 (E_RNA) where: Base-Base interactions energy: -389.549 where: short stacking energy: -162.675 Base-Backbone interact. energy: 1.073 local terms energy: -174.772665 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -55.435 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: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -719.447458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.447458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.716054 (E_RNA) where: Base-Base interactions energy: -495.998 where: short stacking energy: -235.141 Base-Backbone interact. energy: -0.013 local terms energy: -223.705193 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -64.223 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -714.440530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.440530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.686191 (E_RNA) where: Base-Base interactions energy: -504.091 where: short stacking energy: -226.140 Base-Backbone interact. energy: -0.078 local terms energy: -210.517325 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -59.592 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -698.632550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.632550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.964325 (E_RNA) where: Base-Base interactions energy: -478.953 where: short stacking energy: -215.456 Base-Backbone interact. energy: -0.811 local terms energy: -219.200385 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -674.743865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.743865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.295634 (E_RNA) where: Base-Base interactions energy: -461.841 where: short stacking energy: -213.331 Base-Backbone interact. energy: -0.044 local terms energy: -213.410437 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -656.377562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.377562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.936038 (E_RNA) where: Base-Base interactions energy: -462.193 where: short stacking energy: -197.565 Base-Backbone interact. energy: -0.756 local terms energy: -193.986765 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -646.615334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.615334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.064057 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -190.895 Base-Backbone interact. energy: -0.523 local terms energy: -211.746352 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -618.381684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.381684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.115441 (E_RNA) where: Base-Base interactions energy: -449.637 where: short stacking energy: -194.059 Base-Backbone interact. energy: -0.255 local terms energy: -169.223438 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -610.223447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.223447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.571889 (E_RNA) where: Base-Base interactions energy: -438.006 where: short stacking energy: -176.544 Base-Backbone interact. energy: -0.534 local terms energy: -172.031766 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -580.407696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.407696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.712174 (E_RNA) where: Base-Base interactions energy: -394.290 where: short stacking energy: -170.786 Base-Backbone interact. energy: 2.437 local terms energy: -188.859987 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -571.218708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.218708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.661000 (E_RNA) where: Base-Base interactions energy: -391.594 where: short stacking energy: -184.982 Base-Backbone interact. energy: -0.224 local terms energy: -179.842292 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -53.436 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: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -731.912279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.912279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.223469 (E_RNA) where: Base-Base interactions energy: -507.113 where: short stacking energy: -239.400 Base-Backbone interact. energy: -0.310 local terms energy: -224.800510 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -64.027 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -718.518176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.518176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.688599 (E_RNA) where: Base-Base interactions energy: -507.804 where: short stacking energy: -229.547 Base-Backbone interact. energy: 0.614 local terms energy: -211.498686 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -58.650 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: 410 Temperature: 1.000000 Total energy: -686.215611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.215611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.748933 (E_RNA) where: Base-Base interactions energy: -448.566 where: short stacking energy: -201.006 Base-Backbone interact. energy: -0.230 local terms energy: -237.952851 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -62.847 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: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -684.634322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.634322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.250583 (E_RNA) where: Base-Base interactions energy: -467.764 where: short stacking energy: -219.892 Base-Backbone interact. energy: -0.370 local terms energy: -217.117133 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -58.885 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: 410 Temperature: 1.100000 Total energy: -667.650111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.650111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.778519 (E_RNA) where: Base-Base interactions energy: -465.750 where: short stacking energy: -210.263 Base-Backbone interact. energy: -0.283 local terms energy: -202.745694 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -644.878020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.878020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.145009 (E_RNA) where: Base-Base interactions energy: -451.500 where: short stacking energy: -199.752 Base-Backbone interact. energy: 0.829 local terms energy: -194.473458 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -58.664 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: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -630.425424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.425424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.531942 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -193.812 Base-Backbone interact. energy: -0.419 local terms energy: -202.496607 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -58.212 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: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -597.226027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.427530 (E_RNA) where: Base-Base interactions energy: -415.935 where: short stacking energy: -175.231 Base-Backbone interact. energy: -0.724 local terms energy: -181.768436 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -572.209340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.209340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.491975 (E_RNA) where: Base-Base interactions energy: -389.712 where: short stacking energy: -158.678 Base-Backbone interact. energy: 3.570 local terms energy: -186.349697 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -564.733159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.733159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.824869 (E_RNA) where: Base-Base interactions energy: -392.000 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.472 local terms energy: -173.353835 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -48.836 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -726.298346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.298346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.059325 (E_RNA) where: Base-Base interactions energy: -512.093 where: short stacking energy: -243.857 Base-Backbone interact. energy: -0.054 local terms energy: -214.911905 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -61.243 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: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -719.158669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.158669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.703133 (E_RNA) where: Base-Base interactions energy: -506.147 where: short stacking energy: -213.064 Base-Backbone interact. energy: -0.352 local terms energy: -213.203546 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -59.850 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -704.249794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.249794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.541152 (E_RNA) where: Base-Base interactions energy: -476.859 where: short stacking energy: -229.896 Base-Backbone interact. energy: -0.259 local terms energy: -227.422770 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -66.538 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -691.905471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.905471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.182756 (E_RNA) where: Base-Base interactions energy: -485.633 where: short stacking energy: -222.673 Base-Backbone interact. energy: -0.372 local terms energy: -206.177683 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -59.217 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -671.739491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.739491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.985009 (E_RNA) where: Base-Base interactions energy: -454.942 where: short stacking energy: -210.513 Base-Backbone interact. energy: -0.388 local terms energy: -216.654380 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -64.483 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -644.266046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.266046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.751482 (E_RNA) where: Base-Base interactions energy: -446.854 where: short stacking energy: -190.553 Base-Backbone interact. energy: -1.239 local terms energy: -196.657739 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -53.971 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: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -634.407579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.407579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.996671 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -204.626 Base-Backbone interact. energy: 0.421 local terms energy: -198.966347 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -56.313 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: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -591.932356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.932356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.506261 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -179.330 Base-Backbone interact. energy: -1.080 local terms energy: -178.807359 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -579.214527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.214527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824459 (E_RNA) where: Base-Base interactions energy: -391.138 where: short stacking energy: -160.407 Base-Backbone interact. energy: -1.099 local terms energy: -187.587627 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -54.265 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: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -565.962695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.962695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.258424 (E_RNA) where: Base-Base interactions energy: -402.262 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.837 local terms energy: -165.159838 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -734.296433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.296433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.491019 (E_RNA) where: Base-Base interactions energy: -499.153 where: short stacking energy: -236.402 Base-Backbone interact. energy: -1.972 local terms energy: -233.366182 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -65.432 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: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -713.412080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.412080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.835829 (E_RNA) where: Base-Base interactions energy: -491.068 where: short stacking energy: -234.988 Base-Backbone interact. energy: -0.070 local terms energy: -222.698105 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -66.410 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: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -693.530443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.530443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.983134 (E_RNA) where: Base-Base interactions energy: -473.688 where: short stacking energy: -219.629 Base-Backbone interact. energy: -1.092 local terms energy: -219.203693 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -66.336 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -660.949734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.949734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.441695 (E_RNA) where: Base-Base interactions energy: -467.994 where: short stacking energy: -203.169 Base-Backbone interact. energy: 1.495 local terms energy: -194.942579 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -52.440 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: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -685.022249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.022249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.035460 (E_RNA) where: Base-Base interactions energy: -471.452 where: short stacking energy: -222.933 Base-Backbone interact. energy: -1.074 local terms energy: -213.509776 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -63.597 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: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -645.063771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.063771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.591348 (E_RNA) where: Base-Base interactions energy: -450.813 where: short stacking energy: -202.927 Base-Backbone interact. energy: -0.302 local terms energy: -194.476567 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -55.018 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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -614.325467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.325467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.899860 (E_RNA) where: Base-Base interactions energy: -428.137 where: short stacking energy: -194.251 Base-Backbone interact. energy: -0.574 local terms energy: -186.188520 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -58.371 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: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -587.897601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.897601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.475334 (E_RNA) where: Base-Base interactions energy: -399.459 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.207 local terms energy: -188.809265 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -586.615119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.615119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556769 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -177.044 Base-Backbone interact. energy: -0.097 local terms energy: -183.519078 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -53.566 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -581.458771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.458771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014675 (E_RNA) where: Base-Base interactions energy: -409.157 where: short stacking energy: -167.698 Base-Backbone interact. energy: 1.583 local terms energy: -174.441207 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.618 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: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -736.564505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.564505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.729201 (E_RNA) where: Base-Base interactions energy: -499.590 where: short stacking energy: -236.245 Base-Backbone interact. energy: -0.161 local terms energy: -236.978662 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -67.153 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -716.355813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.355813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.820261 (E_RNA) where: Base-Base interactions energy: -482.384 where: short stacking energy: -224.919 Base-Backbone interact. energy: -0.252 local terms energy: -234.184643 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -66.895 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: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -727.740656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.740656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.525376 (E_RNA) where: Base-Base interactions energy: -505.091 where: short stacking energy: -235.011 Base-Backbone interact. energy: -0.145 local terms energy: -223.289068 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -69.438 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -694.825124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.825124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.287874 (E_RNA) where: Base-Base interactions energy: -473.956 where: short stacking energy: -216.055 Base-Backbone interact. energy: -0.521 local terms energy: -220.810115 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -63.445 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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -643.506648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.506648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.480065 (E_RNA) where: Base-Base interactions energy: -437.278 where: short stacking energy: -205.044 Base-Backbone interact. energy: 0.485 local terms energy: -207.687144 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -55.023 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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -654.892475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.892475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.753775 (E_RNA) where: Base-Base interactions energy: -437.756 where: short stacking energy: -188.506 Base-Backbone interact. energy: -0.760 local terms energy: -217.237592 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -644.289557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.289557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.530372 (E_RNA) where: Base-Base interactions energy: -445.979 where: short stacking energy: -198.459 Base-Backbone interact. energy: -0.251 local terms energy: -198.300457 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -57.611 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: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -598.577339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.577339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.348419 (E_RNA) where: Base-Base interactions energy: -418.565 where: short stacking energy: -183.211 Base-Backbone interact. energy: -0.117 local terms energy: -180.666157 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -45.986 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: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -596.174059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.174059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.586356 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -168.491 Base-Backbone interact. energy: -1.291 local terms energy: -190.142492 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -45.732 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: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -560.724820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.724820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.265457 (E_RNA) where: Base-Base interactions energy: -395.088 where: short stacking energy: -171.199 Base-Backbone interact. energy: -1.408 local terms energy: -164.769839 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -722.506252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.506252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.592365 (E_RNA) where: Base-Base interactions energy: -496.919 where: short stacking energy: -223.112 Base-Backbone interact. energy: -0.615 local terms energy: -225.058131 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -718.454643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.454643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.817824 (E_RNA) where: Base-Base interactions energy: -503.751 where: short stacking energy: -230.616 Base-Backbone interact. energy: -0.622 local terms energy: -214.444169 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -67.109 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: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -716.487570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.487570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.746274 (E_RNA) where: Base-Base interactions energy: -500.009 where: short stacking energy: -232.721 Base-Backbone interact. energy: -0.572 local terms energy: -216.165043 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -67.041 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: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -687.501154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.501154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.828445 (E_RNA) where: Base-Base interactions energy: -487.633 where: short stacking energy: -230.433 Base-Backbone interact. energy: -0.106 local terms energy: -200.089700 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -66.118 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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -656.744650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.744650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.543696 (E_RNA) where: Base-Base interactions energy: -448.482 where: short stacking energy: -201.562 Base-Backbone interact. energy: -0.830 local terms energy: -208.231625 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -633.050917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.050917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.714933 (E_RNA) where: Base-Base interactions energy: -428.510 where: short stacking energy: -189.156 Base-Backbone interact. energy: 0.124 local terms energy: -205.328948 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -635.983630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.983630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.622567 (E_RNA) where: Base-Base interactions energy: -451.231 where: short stacking energy: -200.149 Base-Backbone interact. energy: -0.763 local terms energy: -184.628671 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -53.156 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: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -604.571460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.571460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.146980 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -192.000 Base-Backbone interact. energy: -0.172 local terms energy: -180.120183 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -51.075 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: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -576.127527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.127527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.557708 (E_RNA) where: Base-Base interactions energy: -401.458 where: short stacking energy: -178.560 Base-Backbone interact. energy: -0.868 local terms energy: -174.232033 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -571.817082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.817082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.510834 (E_RNA) where: Base-Base interactions energy: -407.135 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.357 local terms energy: -165.018461 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -728.526145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.526145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.734057 (E_RNA) where: Base-Base interactions energy: -497.234 where: short stacking energy: -234.728 Base-Backbone interact. energy: 1.650 local terms energy: -233.149390 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -69.158 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: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -716.500599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.500599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.773850 (E_RNA) where: Base-Base interactions energy: -500.926 where: short stacking energy: -234.974 Base-Backbone interact. energy: -0.486 local terms energy: -215.361494 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -63.894 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: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -682.837178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.837178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.193427 (E_RNA) where: Base-Base interactions energy: -465.943 where: short stacking energy: -216.015 Base-Backbone interact. energy: -0.130 local terms energy: -217.120535 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -58.492 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -671.785589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.785589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.684192 (E_RNA) where: Base-Base interactions energy: -452.412 where: short stacking energy: -213.524 Base-Backbone interact. energy: 0.090 local terms energy: -220.362302 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -67.878 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: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -667.565504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.565504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.135122 (E_RNA) where: Base-Base interactions energy: -465.345 where: short stacking energy: -207.001 Base-Backbone interact. energy: 0.151 local terms energy: -202.941910 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -59.844 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: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -652.439254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.439254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.683160 (E_RNA) where: Base-Base interactions energy: -447.367 where: short stacking energy: -202.773 Base-Backbone interact. energy: -0.981 local terms energy: -204.335032 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -58.232 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: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -615.507778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.507778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.961636 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -187.814 Base-Backbone interact. energy: -0.772 local terms energy: -179.602483 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -612.117426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.117426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.835872 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -187.128 Base-Backbone interact. energy: -0.539 local terms energy: -185.854081 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -541.260042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.260042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.024857 (E_RNA) where: Base-Base interactions energy: -372.051 where: short stacking energy: -163.087 Base-Backbone interact. energy: -1.946 local terms energy: -169.028572 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -572.570892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.570892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.098079 (E_RNA) where: Base-Base interactions energy: -398.229 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.464 local terms energy: -174.404769 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -732.343457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.343457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.475066 (E_RNA) where: Base-Base interactions energy: -498.878 where: short stacking energy: -237.839 Base-Backbone interact. energy: -0.273 local terms energy: -233.324371 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -68.652 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: 416 Temperature: 0.950000 Total energy: -713.759512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.759512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.001064 (E_RNA) where: Base-Base interactions energy: -488.188 where: short stacking energy: -230.197 Base-Backbone interact. energy: 0.532 local terms energy: -226.344705 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -66.694 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -701.406304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.406304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.824980 (E_RNA) where: Base-Base interactions energy: -485.555 where: short stacking energy: -229.094 Base-Backbone interact. energy: -0.919 local terms energy: -215.351006 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -65.231 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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -678.194764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.194764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.674215 (E_RNA) where: Base-Base interactions energy: -466.624 where: short stacking energy: -217.069 Base-Backbone interact. energy: -0.607 local terms energy: -211.442991 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -60.438 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: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -653.906725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.906725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.100598 (E_RNA) where: Base-Base interactions energy: -454.900 where: short stacking energy: -206.767 Base-Backbone interact. energy: -0.049 local terms energy: -200.152139 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -60.572 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -665.105064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.105064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.457772 (E_RNA) where: Base-Base interactions energy: -464.075 where: short stacking energy: -202.837 Base-Backbone interact. energy: -1.177 local terms energy: -200.205643 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -56.833 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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -620.581807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.581807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.191361 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -186.984 Base-Backbone interact. energy: -0.252 local terms energy: -192.285236 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -608.209942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.209942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.099466 (E_RNA) where: Base-Base interactions energy: -418.978 where: short stacking energy: -185.182 Base-Backbone interact. energy: -0.809 local terms energy: -189.313219 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -558.089390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.769689 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -158.118 Base-Backbone interact. energy: 0.216 local terms energy: -167.062771 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -42.452 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: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -558.010495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.010495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.857712 (E_RNA) where: Base-Base interactions energy: -392.666 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.333 local terms energy: -165.858855 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -45.043 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: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -730.444767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.444767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.962716 (E_RNA) where: Base-Base interactions energy: -495.590 where: short stacking energy: -234.837 Base-Backbone interact. energy: -0.003 local terms energy: -235.369583 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -71.582 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -723.356113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.356113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.494801 (E_RNA) where: Base-Base interactions energy: -497.353 where: short stacking energy: -233.445 Base-Backbone interact. energy: -0.458 local terms energy: -225.683449 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -689.341477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.341477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.210598 (E_RNA) where: Base-Base interactions energy: -475.009 where: short stacking energy: -223.810 Base-Backbone interact. energy: -0.046 local terms energy: -215.155729 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -65.556 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -681.023594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.023594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.350684 (E_RNA) where: Base-Base interactions energy: -463.288 where: short stacking energy: -207.785 Base-Backbone interact. energy: -0.418 local terms energy: -217.644464 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -57.169 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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -656.525532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.525532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.526169 (E_RNA) where: Base-Base interactions energy: -450.561 where: short stacking energy: -211.614 Base-Backbone interact. energy: 0.926 local terms energy: -207.890876 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -59.418 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: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -649.735393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.735393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.192972 (E_RNA) where: Base-Base interactions energy: -459.543 where: short stacking energy: -205.518 Base-Backbone interact. energy: -1.339 local terms energy: -189.311422 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -57.669 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -651.618896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.618896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.943826 (E_RNA) where: Base-Base interactions energy: -473.364 where: short stacking energy: -207.987 Base-Backbone interact. energy: -0.143 local terms energy: -178.436299 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -54.474 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: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -625.426819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.426819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.596373 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -187.752 Base-Backbone interact. energy: -0.087 local terms energy: -196.352078 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -57.203 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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -547.180700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.180700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.435577 (E_RNA) where: Base-Base interactions energy: -386.112 where: short stacking energy: -170.377 Base-Backbone interact. energy: 0.812 local terms energy: -165.135865 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 3.255 (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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -573.334788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.334788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.359281 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -175.538 Base-Backbone interact. energy: 0.302 local terms energy: -178.438913 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -730.275640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.275640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.587316 (E_RNA) where: Base-Base interactions energy: -499.618 where: short stacking energy: -237.257 Base-Backbone interact. energy: -0.430 local terms energy: -230.539445 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -70.404 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: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -716.715360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.715360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.723043 (E_RNA) where: Base-Base interactions energy: -485.683 where: short stacking energy: -234.169 Base-Backbone interact. energy: 0.718 local terms energy: -232.758514 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -63.714 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: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -705.865904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.865904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.964134 (E_RNA) where: Base-Base interactions energy: -490.145 where: short stacking energy: -235.009 Base-Backbone interact. energy: -0.018 local terms energy: -216.801701 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -62.434 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -680.371459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.371459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.338183 (E_RNA) where: Base-Base interactions energy: -453.754 where: short stacking energy: -220.666 Base-Backbone interact. energy: -0.064 local terms energy: -227.520021 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -670.021973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.021973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.363432 (E_RNA) where: Base-Base interactions energy: -473.427 where: short stacking energy: -215.772 Base-Backbone interact. energy: -1.072 local terms energy: -195.864160 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -56.425 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: 418 Temperature: 1.150000 Total energy: -649.471673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.471673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.423070 (E_RNA) where: Base-Base interactions energy: -445.122 where: short stacking energy: -208.367 Base-Backbone interact. energy: 0.320 local terms energy: -205.621894 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -57.362 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -619.342978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.342978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.081806 (E_RNA) where: Base-Base interactions energy: -444.691 where: short stacking energy: -196.744 Base-Backbone interact. energy: -0.664 local terms energy: -174.726882 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -53.099 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: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -613.256626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.256626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.561762 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -182.539 Base-Backbone interact. energy: -0.451 local terms energy: -193.627364 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -605.099896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.099896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.018829 (E_RNA) where: Base-Base interactions energy: -416.586 where: short stacking energy: -186.781 Base-Backbone interact. energy: -0.567 local terms energy: -188.865813 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -55.765 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: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -551.680658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.680658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.618756 (E_RNA) where: Base-Base interactions energy: -376.871 where: short stacking energy: -164.222 Base-Backbone interact. energy: 0.077 local terms energy: -175.824079 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -741.103042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.103042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.223957 (E_RNA) where: Base-Base interactions energy: -509.702 where: short stacking energy: -247.784 Base-Backbone interact. energy: -1.144 local terms energy: -230.377595 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -67.332 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -707.968223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.968223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.699798 (E_RNA) where: Base-Base interactions energy: -488.762 where: short stacking energy: -228.592 Base-Backbone interact. energy: -0.270 local terms energy: -219.667994 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -62.651 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: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -690.353899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.353899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.504480 (E_RNA) where: Base-Base interactions energy: -476.021 where: short stacking energy: -217.958 Base-Backbone interact. energy: -1.258 local terms energy: -213.224990 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -62.039 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: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -677.721730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.721730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.292963 (E_RNA) where: Base-Base interactions energy: -463.296 where: short stacking energy: -210.926 Base-Backbone interact. energy: 1.283 local terms energy: -216.280307 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -659.789477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.789477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.952705 (E_RNA) where: Base-Base interactions energy: -454.931 where: short stacking energy: -201.351 Base-Backbone interact. energy: 0.161 local terms energy: -205.183431 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -56.040 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: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -635.538920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.538920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.903481 (E_RNA) where: Base-Base interactions energy: -437.763 where: short stacking energy: -194.280 Base-Backbone interact. energy: -0.196 local terms energy: -197.943911 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -58.624 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -647.395128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.395128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.864705 (E_RNA) where: Base-Base interactions energy: -455.780 where: short stacking energy: -198.007 Base-Backbone interact. energy: -0.554 local terms energy: -191.530486 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -59.208 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -604.741886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.741886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.365423 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -183.151 Base-Backbone interact. energy: -1.563 local terms energy: -186.580177 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -569.192615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.192615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.244507 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -173.807 Base-Backbone interact. energy: 0.680 local terms energy: -168.652669 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -557.610411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.610411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.907298 (E_RNA) where: Base-Base interactions energy: -376.795 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.966 local terms energy: -181.145777 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -731.048797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.048797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.265336 (E_RNA) where: Base-Base interactions energy: -505.164 where: short stacking energy: -233.731 Base-Backbone interact. energy: -0.068 local terms energy: -226.033571 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -66.557 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: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -712.235703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.235703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.420063 (E_RNA) where: Base-Base interactions energy: -486.979 where: short stacking energy: -224.921 Base-Backbone interact. energy: -0.526 local terms energy: -224.914647 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -61.775 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: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -673.700703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.700703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.909754 (E_RNA) where: Base-Base interactions energy: -457.522 where: short stacking energy: -209.616 Base-Backbone interact. energy: 0.746 local terms energy: -217.134088 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -57.907 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -688.863960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.863960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.147695 (E_RNA) where: Base-Base interactions energy: -477.582 where: short stacking energy: -214.366 Base-Backbone interact. energy: -0.766 local terms energy: -210.800217 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -57.921 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: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -654.690883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.690883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.236533 (E_RNA) where: Base-Base interactions energy: -452.732 where: short stacking energy: -207.192 Base-Backbone interact. energy: -1.708 local terms energy: -200.796261 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -55.725 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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -629.295499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.295499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.524567 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -188.650 Base-Backbone interact. energy: -0.026 local terms energy: -201.762684 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -625.441122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.441122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.545025 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -205.743 Base-Backbone interact. energy: -0.327 local terms energy: -180.849319 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -48.416 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: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -622.273903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.273903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.709179 (E_RNA) where: Base-Base interactions energy: -433.899 where: short stacking energy: -184.220 Base-Backbone interact. energy: -0.344 local terms energy: -188.466058 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -56.577 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -562.974495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.974495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.264731 (E_RNA) where: Base-Base interactions energy: -390.904 where: short stacking energy: -169.793 Base-Backbone interact. energy: 2.338 local terms energy: -176.698587 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -554.417764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.417764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.872573 (E_RNA) where: Base-Base interactions energy: -394.311 where: short stacking energy: -166.359 Base-Backbone interact. energy: 1.009 local terms energy: -162.570492 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -726.284643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.284643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.575232 (E_RNA) where: Base-Base interactions energy: -506.077 where: short stacking energy: -237.492 Base-Backbone interact. energy: -0.272 local terms energy: -220.225487 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -67.939 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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -720.905565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.905565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.173622 (E_RNA) where: Base-Base interactions energy: -489.170 where: short stacking energy: -223.743 Base-Backbone interact. energy: -0.882 local terms energy: -231.121700 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -67.444 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: 421 Temperature: 1.000000 Total energy: -689.225257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.225257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.453711 (E_RNA) where: Base-Base interactions energy: -476.123 where: short stacking energy: -228.399 Base-Backbone interact. energy: 0.262 local terms energy: -213.592673 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -63.113 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: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -700.972566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.972566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.301068 (E_RNA) where: Base-Base interactions energy: -477.925 where: short stacking energy: -218.457 Base-Backbone interact. energy: -0.357 local terms energy: -223.018733 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -67.061 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -657.306919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.306919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.832435 (E_RNA) where: Base-Base interactions energy: -461.417 where: short stacking energy: -201.408 Base-Backbone interact. energy: -0.103 local terms energy: -196.312352 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -58.029 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: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -634.239084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.239084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.663339 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -187.691 Base-Backbone interact. energy: -0.380 local terms energy: -196.799127 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -613.965475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.965475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.340472 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -195.551 Base-Backbone interact. energy: -0.959 local terms energy: -184.487262 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -579.440350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.440350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.517853 (E_RNA) where: Base-Base interactions energy: -400.490 where: short stacking energy: -179.428 Base-Backbone interact. energy: -0.833 local terms energy: -179.194492 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -603.129384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.129384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.258748 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -181.849 Base-Backbone interact. energy: -1.078 local terms energy: -183.868594 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -571.315623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.315623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.092946 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.414 local terms energy: -175.721395 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 4.777 (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: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -716.870248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.870248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.059268 (E_RNA) where: Base-Base interactions energy: -495.958 where: short stacking energy: -225.818 Base-Backbone interact. energy: -0.908 local terms energy: -220.192966 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -64.393 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -712.828268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.828268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.545310 (E_RNA) where: Base-Base interactions energy: -475.443 where: short stacking energy: -213.294 Base-Backbone interact. energy: -1.559 local terms energy: -236.543382 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -65.242 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -706.326169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.326169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.716629 (E_RNA) where: Base-Base interactions energy: -486.990 where: short stacking energy: -219.803 Base-Backbone interact. energy: -1.186 local terms energy: -218.540952 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -68.393 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: 422 Temperature: 1.050000 Total energy: -686.772752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.772752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.523808 (E_RNA) where: Base-Base interactions energy: -477.710 where: short stacking energy: -222.097 Base-Backbone interact. energy: -0.792 local terms energy: -209.021453 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -62.881 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -668.621788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.621788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.016158 (E_RNA) where: Base-Base interactions energy: -455.216 where: short stacking energy: -199.086 Base-Backbone interact. energy: -0.357 local terms energy: -213.443744 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -61.834 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -640.499018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.499018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.659204 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -197.891 Base-Backbone interact. energy: -0.296 local terms energy: -202.605311 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -57.884 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: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -651.023757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.023757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.337183 (E_RNA) where: Base-Base interactions energy: -448.701 where: short stacking energy: -201.691 Base-Backbone interact. energy: -0.867 local terms energy: -201.769151 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -57.137 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: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -586.241480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.241480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437381 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.633 local terms energy: -183.532128 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -45.557 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: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -596.903670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.903670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.788609 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -177.332 Base-Backbone interact. energy: -0.064 local terms energy: -183.417309 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -50.767 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: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -570.957068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.957068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.444399 (E_RNA) where: Base-Base interactions energy: -384.469 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.765 local terms energy: -186.210305 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -718.254386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.254386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.561534 (E_RNA) where: Base-Base interactions energy: -486.941 where: short stacking energy: -224.914 Base-Backbone interact. energy: -0.763 local terms energy: -230.857305 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -68.059 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: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -707.479007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.479007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.930314 (E_RNA) where: Base-Base interactions energy: -484.654 where: short stacking energy: -236.407 Base-Backbone interact. energy: -0.035 local terms energy: -223.241215 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -63.793 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: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -703.668074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.668074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.249395 (E_RNA) where: Base-Base interactions energy: -486.045 where: short stacking energy: -234.339 Base-Backbone interact. energy: -0.128 local terms energy: -218.076479 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -66.617 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: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -670.684030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.684030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.270641 (E_RNA) where: Base-Base interactions energy: -455.378 where: short stacking energy: -200.024 Base-Backbone interact. energy: -0.359 local terms energy: -215.533650 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -59.721 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -684.381380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.381380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.734553 (E_RNA) where: Base-Base interactions energy: -479.371 where: short stacking energy: -222.966 Base-Backbone interact. energy: -0.283 local terms energy: -205.081486 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -58.755 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -646.314806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.314806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.162238 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -200.869 Base-Backbone interact. energy: 0.810 local terms energy: -210.547364 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -59.608 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: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -627.568183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.568183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.958082 (E_RNA) where: Base-Base interactions energy: -446.970 where: short stacking energy: -196.317 Base-Backbone interact. energy: 0.235 local terms energy: -181.222653 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -56.757 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -612.885651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.885651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.536292 (E_RNA) where: Base-Base interactions energy: -404.607 where: short stacking energy: -176.977 Base-Backbone interact. energy: -1.202 local terms energy: -207.726686 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -590.904611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.904611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.411328 (E_RNA) where: Base-Base interactions energy: -417.029 where: short stacking energy: -182.975 Base-Backbone interact. energy: -0.042 local terms energy: -174.340304 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -52.080 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: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -577.117678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.117678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.863139 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -191.334 Base-Backbone interact. energy: -0.384 local terms energy: -169.670405 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -54.788 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: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -727.267458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.267458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.412474 (E_RNA) where: Base-Base interactions energy: -502.770 where: short stacking energy: -232.227 Base-Backbone interact. energy: -0.322 local terms energy: -224.320358 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -64.699 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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -694.114512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.114512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.449917 (E_RNA) where: Base-Base interactions energy: -481.330 where: short stacking energy: -209.084 Base-Backbone interact. energy: -0.071 local terms energy: -213.048238 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -59.589 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -705.770738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.770738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.698768 (E_RNA) where: Base-Base interactions energy: -483.902 where: short stacking energy: -223.400 Base-Backbone interact. energy: -1.170 local terms energy: -221.626981 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -676.663483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.663483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.860090 (E_RNA) where: Base-Base interactions energy: -455.088 where: short stacking energy: -209.102 Base-Backbone interact. energy: -0.151 local terms energy: -221.620609 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -669.199997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.199997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.536039 (E_RNA) where: Base-Base interactions energy: -448.842 where: short stacking energy: -212.483 Base-Backbone interact. energy: -1.118 local terms energy: -220.576604 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -61.693 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -642.115695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.115695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.742539 (E_RNA) where: Base-Base interactions energy: -437.218 where: short stacking energy: -194.518 Base-Backbone interact. energy: 0.386 local terms energy: -205.910653 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -55.587 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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -648.133547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.133547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.136496 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -185.654 Base-Backbone interact. energy: -0.411 local terms energy: -214.073080 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -58.483 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: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -619.643126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.643126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.351726 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -191.914 Base-Backbone interact. energy: -0.095 local terms energy: -191.135722 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -59.150 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -612.596499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.596499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.736718 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -186.134 Base-Backbone interact. energy: -0.144 local terms energy: -187.828219 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -544.444083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.444083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.639518 (E_RNA) where: Base-Base interactions energy: -385.493 where: short stacking energy: -163.185 Base-Backbone interact. energy: 3.302 local terms energy: -163.449367 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -42.894 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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -720.244326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.244326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.465617 (E_RNA) where: Base-Base interactions energy: -498.873 where: short stacking energy: -227.866 Base-Backbone interact. energy: -0.615 local terms energy: -220.977763 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -59.697 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -716.653513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.653513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.145084 (E_RNA) where: Base-Base interactions energy: -489.570 where: short stacking energy: -229.620 Base-Backbone interact. energy: 0.183 local terms energy: -227.757893 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -67.393 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: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -687.006110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.006110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.380515 (E_RNA) where: Base-Base interactions energy: -465.890 where: short stacking energy: -209.930 Base-Backbone interact. energy: -0.418 local terms energy: -221.072478 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -56.393 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -674.097661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.097661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.501233 (E_RNA) where: Base-Base interactions energy: -466.234 where: short stacking energy: -216.446 Base-Backbone interact. energy: 1.036 local terms energy: -209.303388 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -60.273 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -654.907614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.907614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.681902 (E_RNA) where: Base-Base interactions energy: -462.097 where: short stacking energy: -225.670 Base-Backbone interact. energy: 0.625 local terms energy: -194.209511 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -58.917 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -664.790095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.790095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.301070 (E_RNA) where: Base-Base interactions energy: -446.962 where: short stacking energy: -197.885 Base-Backbone interact. energy: -0.825 local terms energy: -218.513823 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -59.736 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -644.355364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.355364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.491931 (E_RNA) where: Base-Base interactions energy: -447.219 where: short stacking energy: -196.623 Base-Backbone interact. energy: -0.682 local terms energy: -196.590311 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -54.223 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -617.816293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.816293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.526612 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -197.330 Base-Backbone interact. energy: -0.088 local terms energy: -187.922755 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -592.710962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.710962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.940925 (E_RNA) where: Base-Base interactions energy: -413.417 where: short stacking energy: -182.922 Base-Backbone interact. energy: 0.601 local terms energy: -180.124820 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -56.557 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: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -536.277624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.277624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.170272 (E_RNA) where: Base-Base interactions energy: -383.019 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.640 local terms energy: -155.511893 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 2.893 (S_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: 426 Temperature: 0.900000 Total energy: -731.855311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.855311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.249797 (E_RNA) where: Base-Base interactions energy: -501.571 where: short stacking energy: -232.336 Base-Backbone interact. energy: -0.104 local terms energy: -230.574854 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -63.681 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: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -711.046615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.046615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.123288 (E_RNA) where: Base-Base interactions energy: -491.008 where: short stacking energy: -231.707 Base-Backbone interact. energy: 0.384 local terms energy: -220.499508 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -66.547 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: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -689.591164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.591164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.987917 (E_RNA) where: Base-Base interactions energy: -476.368 where: short stacking energy: -219.237 Base-Backbone interact. energy: -0.031 local terms energy: -213.588965 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -62.626 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: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -678.361752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.361752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.182544 (E_RNA) where: Base-Base interactions energy: -462.018 where: short stacking energy: -215.441 Base-Backbone interact. energy: -0.621 local terms energy: -216.543882 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -59.741 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: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -653.985551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.985551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.360900 (E_RNA) where: Base-Base interactions energy: -447.217 where: short stacking energy: -209.538 Base-Backbone interact. energy: -0.285 local terms energy: -206.858598 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -57.462 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: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -661.263572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.263572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.788091 (E_RNA) where: Base-Base interactions energy: -459.861 where: short stacking energy: -213.906 Base-Backbone interact. energy: -0.102 local terms energy: -201.825077 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -59.975 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -647.714638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.714638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.021625 (E_RNA) where: Base-Base interactions energy: -452.555 where: short stacking energy: -204.803 Base-Backbone interact. energy: -0.041 local terms energy: -195.425499 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -62.643 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -606.581071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.581071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.289007 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -181.617 Base-Backbone interact. energy: 1.900 local terms energy: -187.571513 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -46.624 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: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -602.178573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.178573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.855369 (E_RNA) where: Base-Base interactions energy: -406.474 where: short stacking energy: -182.476 Base-Backbone interact. energy: 0.207 local terms energy: -196.588003 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -553.104238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.104238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.325386 (E_RNA) where: Base-Base interactions energy: -384.191 where: short stacking energy: -149.162 Base-Backbone interact. energy: -1.542 local terms energy: -169.591487 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -733.634214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.634214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.371155 (E_RNA) where: Base-Base interactions energy: -502.332 where: short stacking energy: -222.485 Base-Backbone interact. energy: -0.249 local terms energy: -231.789611 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -61.915 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: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -703.401008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.401008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.758100 (E_RNA) where: Base-Base interactions energy: -487.841 where: short stacking energy: -225.147 Base-Backbone interact. energy: -0.712 local terms energy: -215.205045 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -699.177894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.177894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.507589 (E_RNA) where: Base-Base interactions energy: -475.338 where: short stacking energy: -227.730 Base-Backbone interact. energy: -0.059 local terms energy: -224.110769 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -65.423 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -674.888877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.888877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.270669 (E_RNA) where: Base-Base interactions energy: -471.062 where: short stacking energy: -213.443 Base-Backbone interact. energy: -0.150 local terms energy: -204.057916 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -60.273 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: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -660.639849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.639849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.210224 (E_RNA) where: Base-Base interactions energy: -444.654 where: short stacking energy: -198.010 Base-Backbone interact. energy: 0.259 local terms energy: -216.815514 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -58.755 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: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -658.424023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.424023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.798491 (E_RNA) where: Base-Base interactions energy: -460.827 where: short stacking energy: -211.236 Base-Backbone interact. energy: 0.387 local terms energy: -198.358555 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -58.894 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -626.759061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.759061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.989496 (E_RNA) where: Base-Base interactions energy: -443.174 where: short stacking energy: -195.805 Base-Backbone interact. energy: -0.941 local terms energy: -183.874523 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -616.979216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.979216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.734566 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -194.853 Base-Backbone interact. energy: -0.345 local terms energy: -190.052538 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -51.483 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: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -595.457061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.457061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.889286 (E_RNA) where: Base-Base interactions energy: -413.601 where: short stacking energy: -177.997 Base-Backbone interact. energy: -0.220 local terms energy: -182.068652 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -47.953 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: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -605.012744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.012744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.739057 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -178.064 Base-Backbone interact. energy: -0.339 local terms energy: -184.201260 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.798 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: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -720.332826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.332826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.589552 (E_RNA) where: Base-Base interactions energy: -503.595 where: short stacking energy: -229.832 Base-Backbone interact. energy: -1.103 local terms energy: -215.890998 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -61.843 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -705.258056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.258056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.559384 (E_RNA) where: Base-Base interactions energy: -485.825 where: short stacking energy: -234.693 Base-Backbone interact. energy: 0.762 local terms energy: -220.496083 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -68.040 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: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -704.028411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.028411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.016090 (E_RNA) where: Base-Base interactions energy: -482.978 where: short stacking energy: -229.551 Base-Backbone interact. energy: 0.158 local terms energy: -222.195727 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -67.205 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: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -673.594766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.594766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.657798 (E_RNA) where: Base-Base interactions energy: -470.138 where: short stacking energy: -205.284 Base-Backbone interact. energy: -1.529 local terms energy: -201.990211 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -62.682 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -693.393012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.393012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.197667 (E_RNA) where: Base-Base interactions energy: -476.416 where: short stacking energy: -217.179 Base-Backbone interact. energy: 0.047 local terms energy: -217.829607 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -68.942 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -646.050156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.050156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.412425 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -184.943 Base-Backbone interact. energy: -0.097 local terms energy: -214.386716 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -55.063 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -627.984909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.984909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.926162 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -183.158 Base-Backbone interact. energy: -0.357 local terms energy: -209.968809 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -51.940 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: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -601.881197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.062443 (E_RNA) where: Base-Base interactions energy: -414.608 where: short stacking energy: -186.556 Base-Backbone interact. energy: -1.098 local terms energy: -187.357013 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -45.030 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: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -607.443429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.443429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.367360 (E_RNA) where: Base-Base interactions energy: -430.278 where: short stacking energy: -191.698 Base-Backbone interact. energy: -0.527 local terms energy: -179.562180 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -56.029 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -587.046301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.046301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.166993 (E_RNA) where: Base-Base interactions energy: -396.565 where: short stacking energy: -173.470 Base-Backbone interact. energy: 2.092 local terms energy: -193.694422 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -716.112702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.112702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.235894 (E_RNA) where: Base-Base interactions energy: -501.950 where: short stacking energy: -231.214 Base-Backbone interact. energy: 0.669 local terms energy: -214.954307 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -63.151 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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -711.561078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.561078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.970673 (E_RNA) where: Base-Base interactions energy: -483.826 where: short stacking energy: -217.411 Base-Backbone interact. energy: -0.483 local terms energy: -227.661446 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -65.240 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: 429 Temperature: 1.000000 Total energy: -679.063909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.063909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.941295 (E_RNA) where: Base-Base interactions energy: -476.107 where: short stacking energy: -211.533 Base-Backbone interact. energy: 0.663 local terms energy: -204.497765 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -703.416539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.416539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.651459 (E_RNA) where: Base-Base interactions energy: -475.128 where: short stacking energy: -219.051 Base-Backbone interact. energy: -0.374 local terms energy: -228.149036 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -687.473241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.473241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.807263 (E_RNA) where: Base-Base interactions energy: -475.587 where: short stacking energy: -221.287 Base-Backbone interact. energy: -1.312 local terms energy: -210.907616 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -67.160 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -639.377149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.377149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.762692 (E_RNA) where: Base-Base interactions energy: -446.202 where: short stacking energy: -200.469 Base-Backbone interact. energy: -1.761 local terms energy: -191.799924 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -57.191 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -630.216880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.216880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.808922 (E_RNA) where: Base-Base interactions energy: -451.055 where: short stacking energy: -196.951 Base-Backbone interact. energy: 0.698 local terms energy: -180.451433 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -53.407 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -634.024099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.024099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.359712 (E_RNA) where: Base-Base interactions energy: -435.207 where: short stacking energy: -197.059 Base-Backbone interact. energy: -1.607 local terms energy: -197.546136 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -55.974 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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -589.700844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.939986 (E_RNA) where: Base-Base interactions energy: -417.323 where: short stacking energy: -187.132 Base-Backbone interact. energy: -0.477 local terms energy: -175.139616 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -602.974124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.974124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.236161 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -179.919 Base-Backbone interact. energy: -0.343 local terms energy: -188.004696 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -733.618229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.618229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.944508 (E_RNA) where: Base-Base interactions energy: -502.628 where: short stacking energy: -235.078 Base-Backbone interact. energy: 1.364 local terms energy: -232.680077 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -65.180 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: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -721.181918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.181918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.640868 (E_RNA) where: Base-Base interactions energy: -488.354 where: short stacking energy: -226.955 Base-Backbone interact. energy: -1.100 local terms energy: -232.186489 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -67.663 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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -705.385542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.385542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.761946 (E_RNA) where: Base-Base interactions energy: -495.124 where: short stacking energy: -222.889 Base-Backbone interact. energy: -0.297 local terms energy: -210.341092 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -61.745 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: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -680.148819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.148819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.781264 (E_RNA) where: Base-Base interactions energy: -459.968 where: short stacking energy: -214.156 Base-Backbone interact. energy: -1.057 local terms energy: -219.756846 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -56.484 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -665.451721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.451721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.005497 (E_RNA) where: Base-Base interactions energy: -456.216 where: short stacking energy: -203.240 Base-Backbone interact. energy: -0.705 local terms energy: -209.084588 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -64.613 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: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -660.111666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.111666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.369015 (E_RNA) where: Base-Base interactions energy: -453.666 where: short stacking energy: -209.721 Base-Backbone interact. energy: -0.021 local terms energy: -206.682812 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -65.116 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: 430 Temperature: 1.200000 Total energy: -640.894329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.894329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.248189 (E_RNA) where: Base-Base interactions energy: -442.160 where: short stacking energy: -201.605 Base-Backbone interact. energy: 0.868 local terms energy: -199.955766 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -613.640765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.640765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.440835 (E_RNA) where: Base-Base interactions energy: -427.310 where: short stacking energy: -194.436 Base-Backbone interact. energy: -0.733 local terms energy: -186.397347 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -58.640 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -584.512128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.512128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.055537 (E_RNA) where: Base-Base interactions energy: -402.030 where: short stacking energy: -178.178 Base-Backbone interact. energy: -0.412 local terms energy: -182.613470 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -53.100 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: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -584.721155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.721155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.215713 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.176 local terms energy: -185.426540 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -47.829 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: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -719.912201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.912201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.197091 (E_RNA) where: Base-Base interactions energy: -486.549 where: short stacking energy: -230.780 Base-Backbone interact. energy: 1.055 local terms energy: -234.703045 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -64.707 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -719.324555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.324555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.656662 (E_RNA) where: Base-Base interactions energy: -491.292 where: short stacking energy: -222.962 Base-Backbone interact. energy: -0.135 local terms energy: -228.229774 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -66.759 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -701.266253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.266253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.791394 (E_RNA) where: Base-Base interactions energy: -488.340 where: short stacking energy: -233.316 Base-Backbone interact. energy: -0.882 local terms energy: -212.569373 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -59.469 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -665.184423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.184423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.447919 (E_RNA) where: Base-Base interactions energy: -466.265 where: short stacking energy: -210.433 Base-Backbone interact. energy: -0.935 local terms energy: -199.247392 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -58.336 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -667.063046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.063046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.267378 (E_RNA) where: Base-Base interactions energy: -458.018 where: short stacking energy: -203.938 Base-Backbone interact. energy: -0.592 local terms energy: -208.658260 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -61.411 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: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -643.270480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.270480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.089488 (E_RNA) where: Base-Base interactions energy: -451.334 where: short stacking energy: -200.072 Base-Backbone interact. energy: -0.938 local terms energy: -191.817483 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -57.834 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -623.590515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.590515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.200333 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -183.326 Base-Backbone interact. energy: -0.880 local terms energy: -202.553116 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -623.347776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.347776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.265016 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -192.650 Base-Backbone interact. energy: 0.362 local terms energy: -200.798306 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -53.471 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: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -584.791553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.791553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.443829 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -170.271 Base-Backbone interact. energy: 0.161 local terms energy: -186.436329 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -48.397 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: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -566.040362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.040362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.601697 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -177.932 Base-Backbone interact. energy: -0.525 local terms energy: -171.010813 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -737.724018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.724018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.495169 (E_RNA) where: Base-Base interactions energy: -518.919 where: short stacking energy: -231.536 Base-Backbone interact. energy: 0.855 local terms energy: -220.431884 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -67.118 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -695.528415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.528415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.941649 (E_RNA) where: Base-Base interactions energy: -475.439 where: short stacking energy: -218.200 Base-Backbone interact. energy: -0.159 local terms energy: -220.343868 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -58.833 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: 432 Temperature: 1.000000 Total energy: -697.043357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.043357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.327461 (E_RNA) where: Base-Base interactions energy: -483.268 where: short stacking energy: -216.741 Base-Backbone interact. energy: -0.324 local terms energy: -213.735405 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -689.766437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.766437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.010929 (E_RNA) where: Base-Base interactions energy: -483.216 where: short stacking energy: -228.336 Base-Backbone interact. energy: -0.034 local terms energy: -206.760734 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -67.034 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -656.425067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.425067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.880808 (E_RNA) where: Base-Base interactions energy: -454.432 where: short stacking energy: -200.585 Base-Backbone interact. energy: -0.123 local terms energy: -202.326068 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -57.342 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: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -630.712115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.712115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.757181 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -189.468 Base-Backbone interact. energy: -0.263 local terms energy: -207.261007 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -627.565278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.565278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.059004 (E_RNA) where: Base-Base interactions energy: -438.445 where: short stacking energy: -202.449 Base-Backbone interact. energy: -0.268 local terms energy: -189.346054 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -51.562 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -577.181199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.181199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.758311 (E_RNA) where: Base-Base interactions energy: -390.833 where: short stacking energy: -165.615 Base-Backbone interact. energy: -1.472 local terms energy: -185.453549 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.330 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: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -570.018120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.018120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.789280 (E_RNA) where: Base-Base interactions energy: -389.241 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.908 local terms energy: -180.640538 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -46.201 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: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -583.175054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.175054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963160 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -192.221 Base-Backbone interact. energy: 2.805 local terms energy: -179.254963 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -732.381635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.381635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.560988 (E_RNA) where: Base-Base interactions energy: -504.794 where: short stacking energy: -224.010 Base-Backbone interact. energy: -0.322 local terms energy: -227.445442 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -66.309 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: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -709.005557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.005557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.510221 (E_RNA) where: Base-Base interactions energy: -483.811 where: short stacking energy: -218.917 Base-Backbone interact. energy: -0.388 local terms energy: -225.311365 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -63.736 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -695.773998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.773998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.589998 (E_RNA) where: Base-Base interactions energy: -492.148 where: short stacking energy: -226.594 Base-Backbone interact. energy: 0.077 local terms energy: -204.519205 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -60.634 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: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -673.425244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.425244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.520817 (E_RNA) where: Base-Base interactions energy: -470.560 where: short stacking energy: -211.483 Base-Backbone interact. energy: -1.244 local terms energy: -202.716272 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -61.616 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: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -651.958786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.958786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.320449 (E_RNA) where: Base-Base interactions energy: -440.109 where: short stacking energy: -196.063 Base-Backbone interact. energy: -1.135 local terms energy: -211.076482 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -59.578 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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -643.411472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.411472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.782977 (E_RNA) where: Base-Base interactions energy: -445.486 where: short stacking energy: -193.488 Base-Backbone interact. energy: -0.159 local terms energy: -198.137830 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -49.254 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: 433 Temperature: 1.200000 Total energy: -596.403186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.403186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.724076 (E_RNA) where: Base-Base interactions energy: -386.166 where: short stacking energy: -169.209 Base-Backbone interact. energy: 1.122 local terms energy: -211.680220 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -612.843052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.843052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.727126 (E_RNA) where: Base-Base interactions energy: -423.011 where: short stacking energy: -204.225 Base-Backbone interact. energy: -0.294 local terms energy: -190.421958 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -62.063 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: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -593.730127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.132104 (E_RNA) where: Base-Base interactions energy: -429.439 where: short stacking energy: -183.085 Base-Backbone interact. energy: -0.911 local terms energy: -163.782342 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -44.624 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: 433 Temperature: 1.350000 Total energy: -581.905438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.241795 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -175.348 Base-Backbone interact. energy: -0.455 local terms energy: -166.030757 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -741.304928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.304928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.459149 (E_RNA) where: Base-Base interactions energy: -501.739 where: short stacking energy: -215.189 Base-Backbone interact. energy: -0.327 local terms energy: -239.393590 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -62.016 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: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -717.710137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.710137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.856844 (E_RNA) where: Base-Base interactions energy: -491.930 where: short stacking energy: -232.642 Base-Backbone interact. energy: -0.305 local terms energy: -225.621363 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -66.822 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: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -706.240813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.240813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.367783 (E_RNA) where: Base-Base interactions energy: -483.716 where: short stacking energy: -219.896 Base-Backbone interact. energy: -0.018 local terms energy: -222.633839 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -61.380 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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -676.294186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.294186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.530156 (E_RNA) where: Base-Base interactions energy: -462.700 where: short stacking energy: -213.822 Base-Backbone interact. energy: -0.220 local terms energy: -213.609786 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -59.717 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -659.165327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.165327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.556789 (E_RNA) where: Base-Base interactions energy: -448.312 where: short stacking energy: -194.555 Base-Backbone interact. energy: -0.129 local terms energy: -211.115193 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -59.140 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: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -641.802492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.802492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.498580 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -198.553 Base-Backbone interact. energy: -0.832 local terms energy: -200.526014 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -613.701084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.701084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.545011 (E_RNA) where: Base-Base interactions energy: -423.725 where: short stacking energy: -179.975 Base-Backbone interact. energy: 0.717 local terms energy: -191.536769 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -48.466 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -629.799495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.799495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.404720 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -192.579 Base-Backbone interact. energy: 1.499 local terms energy: -197.099729 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -55.778 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -578.661547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.661547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.607908 (E_RNA) where: Base-Base interactions energy: -400.195 where: short stacking energy: -169.642 Base-Backbone interact. energy: 0.227 local terms energy: -181.639736 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -563.907742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.907742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.505973 (E_RNA) where: Base-Base interactions energy: -407.214 where: short stacking energy: -169.297 Base-Backbone interact. energy: 1.117 local terms energy: -158.408499 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -739.940011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.940011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.224484 (E_RNA) where: Base-Base interactions energy: -507.575 where: short stacking energy: -219.499 Base-Backbone interact. energy: -0.564 local terms energy: -232.085487 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -63.802 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -720.136644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.136644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.384456 (E_RNA) where: Base-Base interactions energy: -487.886 where: short stacking energy: -240.284 Base-Backbone interact. energy: -1.008 local terms energy: -231.490577 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -68.385 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -689.993849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.993849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.081969 (E_RNA) where: Base-Base interactions energy: -473.758 where: short stacking energy: -211.962 Base-Backbone interact. energy: -1.120 local terms energy: -215.204442 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -53.420 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: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -682.749593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.749593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.048512 (E_RNA) where: Base-Base interactions energy: -469.040 where: short stacking energy: -216.783 Base-Backbone interact. energy: -0.828 local terms energy: -213.181212 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -60.695 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -657.900128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.900128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.337385 (E_RNA) where: Base-Base interactions energy: -452.820 where: short stacking energy: -202.581 Base-Backbone interact. energy: -0.111 local terms energy: -205.406411 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -59.714 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: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -645.676588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.676588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.346320 (E_RNA) where: Base-Base interactions energy: -446.804 where: short stacking energy: -206.618 Base-Backbone interact. energy: -0.498 local terms energy: -199.044454 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -60.095 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -644.892932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.892932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.644105 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -196.178 Base-Backbone interact. energy: -0.461 local terms energy: -214.849812 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -60.711 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: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -615.504639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.504639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.858268 (E_RNA) where: Base-Base interactions energy: -432.669 where: short stacking energy: -187.531 Base-Backbone interact. energy: -0.711 local terms energy: -182.477718 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -593.233245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.826248 (E_RNA) where: Base-Base interactions energy: -413.288 where: short stacking energy: -190.305 Base-Backbone interact. energy: 0.949 local terms energy: -181.486885 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -573.069806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.069806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.704433 (E_RNA) where: Base-Base interactions energy: -413.937 where: short stacking energy: -190.774 Base-Backbone interact. energy: -0.055 local terms energy: -159.713287 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -55.621 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -729.061677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.061677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.729435 (E_RNA) where: Base-Base interactions energy: -503.868 where: short stacking energy: -239.832 Base-Backbone interact. energy: -0.727 local terms energy: -225.133830 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -65.205 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -714.540422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.540422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.122973 (E_RNA) where: Base-Base interactions energy: -495.016 where: short stacking energy: -222.743 Base-Backbone interact. energy: -0.432 local terms energy: -219.675276 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -693.513840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.513840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.829312 (E_RNA) where: Base-Base interactions energy: -480.691 where: short stacking energy: -222.414 Base-Backbone interact. energy: -0.586 local terms energy: -212.552559 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -60.872 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -677.342558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.342558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.513031 (E_RNA) where: Base-Base interactions energy: -474.476 where: short stacking energy: -215.801 Base-Backbone interact. energy: -0.181 local terms energy: -202.855795 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -61.935 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -673.600581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.600581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.772262 (E_RNA) where: Base-Base interactions energy: -460.109 where: short stacking energy: -204.356 Base-Backbone interact. energy: -1.337 local terms energy: -212.327057 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -60.270 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -659.731186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.731186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.493777 (E_RNA) where: Base-Base interactions energy: -445.871 where: short stacking energy: -209.736 Base-Backbone interact. energy: -2.072 local terms energy: -212.550870 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -61.337 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -635.347308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.347308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.567090 (E_RNA) where: Base-Base interactions energy: -449.422 where: short stacking energy: -216.178 Base-Backbone interact. energy: -1.275 local terms energy: -184.870565 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -60.342 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -607.491432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.491432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.095056 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -182.049 Base-Backbone interact. energy: -0.907 local terms energy: -189.661974 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -603.420721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.420721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.799088 (E_RNA) where: Base-Base interactions energy: -418.872 where: short stacking energy: -191.823 Base-Backbone interact. energy: 0.225 local terms energy: -185.151610 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -579.609595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.609595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.089752 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -175.496 Base-Backbone interact. energy: -0.242 local terms energy: -178.536305 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -51.166 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: 437 Temperature: 0.900000 Total energy: -736.874360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.874360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.929815 (E_RNA) where: Base-Base interactions energy: -508.897 where: short stacking energy: -236.469 Base-Backbone interact. energy: -0.241 local terms energy: -227.791810 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -69.052 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: 437 Temperature: 0.950000 Total energy: -706.282126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.282126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.238713 (E_RNA) where: Base-Base interactions energy: -486.493 where: short stacking energy: -221.364 Base-Backbone interact. energy: 0.156 local terms energy: -220.901185 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -61.511 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: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -694.989518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.989518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.795718 (E_RNA) where: Base-Base interactions energy: -479.796 where: short stacking energy: -214.231 Base-Backbone interact. energy: -1.023 local terms energy: -214.976618 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -58.984 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: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -698.474751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.474751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.733391 (E_RNA) where: Base-Base interactions energy: -480.231 where: short stacking energy: -231.981 Base-Backbone interact. energy: -0.160 local terms energy: -218.342307 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -67.671 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -677.879675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.879675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.251744 (E_RNA) where: Base-Base interactions energy: -461.390 where: short stacking energy: -209.099 Base-Backbone interact. energy: -0.412 local terms energy: -216.449213 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -61.651 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: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -665.214371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.214371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.874144 (E_RNA) where: Base-Base interactions energy: -452.811 where: short stacking energy: -220.286 Base-Backbone interact. energy: -0.151 local terms energy: -212.912592 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -63.059 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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -606.416760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.416760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.813696 (E_RNA) where: Base-Base interactions energy: -416.970 where: short stacking energy: -191.752 Base-Backbone interact. energy: 0.618 local terms energy: -190.461506 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -49.485 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: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -603.533823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.533823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.506721 (E_RNA) where: Base-Base interactions energy: -410.209 where: short stacking energy: -176.215 Base-Backbone interact. energy: -0.119 local terms energy: -194.178031 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -49.852 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: 437 Temperature: 1.300000 Total energy: -586.595176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.595176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184657 (E_RNA) where: Base-Base interactions energy: -418.290 where: short stacking energy: -166.647 Base-Backbone interact. energy: -0.183 local terms energy: -169.711551 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -585.064334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.064334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.956403 (E_RNA) where: Base-Base interactions energy: -387.273 where: short stacking energy: -170.322 Base-Backbone interact. energy: 1.304 local terms energy: -199.986953 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -56.868 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: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -733.380928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.380928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.909461 (E_RNA) where: Base-Base interactions energy: -492.563 where: short stacking energy: -225.549 Base-Backbone interact. energy: -0.664 local terms energy: -240.682559 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -73.284 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -706.532385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.532385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.807712 (E_RNA) where: Base-Base interactions energy: -490.143 where: short stacking energy: -213.157 Base-Backbone interact. energy: -0.834 local terms energy: -215.831096 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -696.871883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.871883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.163247 (E_RNA) where: Base-Base interactions energy: -487.663 where: short stacking energy: -222.556 Base-Backbone interact. energy: -0.982 local terms energy: -208.517831 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -671.767240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.767240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.306746 (E_RNA) where: Base-Base interactions energy: -463.351 where: short stacking energy: -199.833 Base-Backbone interact. energy: -0.490 local terms energy: -208.464834 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -62.800 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: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -655.138050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.138050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.420675 (E_RNA) where: Base-Base interactions energy: -448.587 where: short stacking energy: -206.370 Base-Backbone interact. energy: 0.029 local terms energy: -207.862535 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -64.799 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: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -664.051270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.051270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.127112 (E_RNA) where: Base-Base interactions energy: -456.825 where: short stacking energy: -213.711 Base-Backbone interact. energy: -0.106 local terms energy: -208.196500 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -60.183 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: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -625.115085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.115085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.012520 (E_RNA) where: Base-Base interactions energy: -442.362 where: short stacking energy: -193.128 Base-Backbone interact. energy: -0.695 local terms energy: -182.955774 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -574.014447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.014447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517082 (E_RNA) where: Base-Base interactions energy: -384.964 where: short stacking energy: -163.419 Base-Backbone interact. energy: 0.070 local terms energy: -189.622414 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -42.801 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: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -593.357172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.412035 (E_RNA) where: Base-Base interactions energy: -407.078 where: short stacking energy: -176.040 Base-Backbone interact. energy: -0.461 local terms energy: -186.872512 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -573.023909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.023909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.755104 (E_RNA) where: Base-Base interactions energy: -397.994 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.162 local terms energy: -175.598471 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -43.712 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: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -730.534776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.534776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.944361 (E_RNA) where: Base-Base interactions energy: -488.595 where: short stacking energy: -231.505 Base-Backbone interact. energy: -0.341 local terms energy: -242.008626 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -71.061 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -716.444189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.444189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.730240 (E_RNA) where: Base-Base interactions energy: -494.200 where: short stacking energy: -230.144 Base-Backbone interact. energy: -0.904 local terms energy: -221.626648 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -66.989 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: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -689.009944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.009944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.355849 (E_RNA) where: Base-Base interactions energy: -484.218 where: short stacking energy: -228.034 Base-Backbone interact. energy: -0.252 local terms energy: -204.886043 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -59.468 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: 439 Temperature: 1.050000 Total energy: -657.718814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.718814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.402241 (E_RNA) where: Base-Base interactions energy: -454.360 where: short stacking energy: -201.644 Base-Backbone interact. energy: -0.548 local terms energy: -203.493791 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -56.338 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: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -677.561648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.561648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.287808 (E_RNA) where: Base-Base interactions energy: -477.193 where: short stacking energy: -216.542 Base-Backbone interact. energy: -0.302 local terms energy: -200.793574 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -62.045 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -640.340816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.340816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.413677 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -197.988 Base-Backbone interact. energy: 0.275 local terms energy: -203.187076 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -615.698428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.698428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.170729 (E_RNA) where: Base-Base interactions energy: -428.444 where: short stacking energy: -174.704 Base-Backbone interact. energy: -0.695 local terms energy: -187.031830 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -50.758 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: 439 Temperature: 1.250000 Total energy: -616.709128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.709128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.899495 (E_RNA) where: Base-Base interactions energy: -420.739 where: short stacking energy: -176.202 Base-Backbone interact. energy: 0.397 local terms energy: -197.556794 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -604.628722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.628722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.395201 (E_RNA) where: Base-Base interactions energy: -418.846 where: short stacking energy: -189.963 Base-Backbone interact. energy: -1.128 local terms energy: -185.420566 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -47.666 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: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -566.985010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.985010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.508071 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.185 local terms energy: -160.029450 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -742.655659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.655659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.780202 (E_RNA) where: Base-Base interactions energy: -505.799 where: short stacking energy: -233.736 Base-Backbone interact. energy: -0.223 local terms energy: -236.758486 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -68.891 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: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -712.556196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.556196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.971812 (E_RNA) where: Base-Base interactions energy: -487.945 where: short stacking energy: -232.568 Base-Backbone interact. energy: -0.811 local terms energy: -224.216232 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -669.233607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.233607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.356590 (E_RNA) where: Base-Base interactions energy: -460.499 where: short stacking energy: -201.647 Base-Backbone interact. energy: -1.535 local terms energy: -207.322564 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -53.678 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -665.939674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.939674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.632410 (E_RNA) where: Base-Base interactions energy: -464.992 where: short stacking energy: -213.219 Base-Backbone interact. energy: -1.363 local terms energy: -200.277431 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -57.261 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: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -657.101793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.101793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.374869 (E_RNA) where: Base-Base interactions energy: -453.041 where: short stacking energy: -206.553 Base-Backbone interact. energy: -0.068 local terms energy: -204.265615 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -62.124 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -646.466618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.466618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.821052 (E_RNA) where: Base-Base interactions energy: -439.528 where: short stacking energy: -196.960 Base-Backbone interact. energy: 0.992 local terms energy: -208.285391 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -64.122 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: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -620.081831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.081831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.026828 (E_RNA) where: Base-Base interactions energy: -409.611 where: short stacking energy: -183.184 Base-Backbone interact. energy: -1.502 local terms energy: -209.914381 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -615.365677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.365677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.758342 (E_RNA) where: Base-Base interactions energy: -419.173 where: short stacking energy: -177.119 Base-Backbone interact. energy: -0.329 local terms energy: -196.256198 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -49.379 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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -585.606873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.606873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.869261 (E_RNA) where: Base-Base interactions energy: -402.418 where: short stacking energy: -165.701 Base-Backbone interact. energy: 1.911 local terms energy: -185.361421 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -564.561950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.561950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.556211 (E_RNA) where: Base-Base interactions energy: -388.056 where: short stacking energy: -172.476 Base-Backbone interact. energy: 0.031 local terms energy: -177.531698 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -47.671 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: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -727.527748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.527748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.656530 (E_RNA) where: Base-Base interactions energy: -492.714 where: short stacking energy: -230.329 Base-Backbone interact. energy: -0.767 local terms energy: -234.175761 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -70.766 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -714.352638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.352638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.881054 (E_RNA) where: Base-Base interactions energy: -484.456 where: short stacking energy: -228.451 Base-Backbone interact. energy: -2.232 local terms energy: -228.192619 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -64.541 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -671.218129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.218129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.493371 (E_RNA) where: Base-Base interactions energy: -466.292 where: short stacking energy: -206.665 Base-Backbone interact. energy: -0.729 local terms energy: -204.472613 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -57.354 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: 441 Temperature: 1.050000 Total energy: -686.936970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.936970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.406020 (E_RNA) where: Base-Base interactions energy: -475.278 where: short stacking energy: -213.133 Base-Backbone interact. energy: -0.114 local terms energy: -212.013968 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -60.786 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -670.330153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.330153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.769827 (E_RNA) where: Base-Base interactions energy: -468.407 where: short stacking energy: -220.893 Base-Backbone interact. energy: -1.168 local terms energy: -201.195302 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -61.314 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: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -647.128426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.128426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.483430 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -199.676 Base-Backbone interact. energy: -0.010 local terms energy: -216.080697 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -57.680 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: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -634.209026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.209026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.126204 (E_RNA) where: Base-Base interactions energy: -432.607 where: short stacking energy: -205.089 Base-Backbone interact. energy: -0.423 local terms energy: -203.095560 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -587.157385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.157385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.666303 (E_RNA) where: Base-Base interactions energy: -419.106 where: short stacking energy: -178.801 Base-Backbone interact. energy: 0.196 local terms energy: -168.756802 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -41.933 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: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -584.364551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.364551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.226954 (E_RNA) where: Base-Base interactions energy: -407.104 where: short stacking energy: -172.157 Base-Backbone interact. energy: -1.017 local terms energy: -177.105533 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -570.252406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.252406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.461978 (E_RNA) where: Base-Base interactions energy: -404.016 where: short stacking energy: -175.552 Base-Backbone interact. energy: -0.619 local terms energy: -166.827356 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -732.073267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.073267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.134765 (E_RNA) where: Base-Base interactions energy: -498.969 where: short stacking energy: -241.166 Base-Backbone interact. energy: -0.502 local terms energy: -232.663854 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -70.561 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: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -706.930301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.930301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.573787 (E_RNA) where: Base-Base interactions energy: -480.562 where: short stacking energy: -219.817 Base-Backbone interact. energy: -0.423 local terms energy: -226.588733 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -62.518 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: 442 Temperature: 1.000000 Total energy: -698.003860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.003860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.162532 (E_RNA) where: Base-Base interactions energy: -477.503 where: short stacking energy: -222.956 Base-Backbone interact. energy: -1.715 local terms energy: -218.944221 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -66.883 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -657.872684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.872684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.229955 (E_RNA) where: Base-Base interactions energy: -453.815 where: short stacking energy: -207.365 Base-Backbone interact. energy: -0.191 local terms energy: -204.224087 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -59.756 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -653.450144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.450144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.212813 (E_RNA) where: Base-Base interactions energy: -444.824 where: short stacking energy: -205.821 Base-Backbone interact. energy: 1.221 local terms energy: -210.609329 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -60.970 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -659.711682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.711682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.521677 (E_RNA) where: Base-Base interactions energy: -455.390 where: short stacking energy: -211.236 Base-Backbone interact. energy: 3.090 local terms energy: -208.221272 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -63.459 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -630.502348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.502348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.798367 (E_RNA) where: Base-Base interactions energy: -450.739 where: short stacking energy: -209.135 Base-Backbone interact. energy: 1.313 local terms energy: -181.372710 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -55.063 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: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -616.024570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.024570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.630757 (E_RNA) where: Base-Base interactions energy: -431.211 where: short stacking energy: -186.028 Base-Backbone interact. energy: -1.105 local terms energy: -184.314970 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -53.413 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: 442 Temperature: 1.300000 Total energy: -563.805599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.805599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.731862 (E_RNA) where: Base-Base interactions energy: -396.004 where: short stacking energy: -178.038 Base-Backbone interact. energy: -0.322 local terms energy: -168.405460 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -44.395 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: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -548.144758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.144758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.071163 (E_RNA) where: Base-Base interactions energy: -390.212 where: short stacking energy: -168.702 Base-Backbone interact. energy: 0.136 local terms energy: -158.995364 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -728.293857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.293857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.605060 (E_RNA) where: Base-Base interactions energy: -495.082 where: short stacking energy: -224.244 Base-Backbone interact. energy: -0.017 local terms energy: -233.505916 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -706.535033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.535033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.649683 (E_RNA) where: Base-Base interactions energy: -479.584 where: short stacking energy: -220.686 Base-Backbone interact. energy: -0.694 local terms energy: -226.371647 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -68.253 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -700.812687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.812687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.111948 (E_RNA) where: Base-Base interactions energy: -492.374 where: short stacking energy: -227.102 Base-Backbone interact. energy: 0.612 local terms energy: -209.350001 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -674.465264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.465264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.673898 (E_RNA) where: Base-Base interactions energy: -462.535 where: short stacking energy: -200.155 Base-Backbone interact. energy: -0.144 local terms energy: -211.994715 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -59.862 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: 443 Temperature: 1.100000 Total energy: -662.299479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.299479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.092904 (E_RNA) where: Base-Base interactions energy: -451.729 where: short stacking energy: -201.953 Base-Backbone interact. energy: 2.581 local terms energy: -213.945085 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -628.496705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.496705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.903524 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -179.618 Base-Backbone interact. energy: -0.386 local terms energy: -198.201807 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -56.086 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: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -649.422675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.422675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.531208 (E_RNA) where: Base-Base interactions energy: -459.704 where: short stacking energy: -197.156 Base-Backbone interact. energy: -1.052 local terms energy: -188.775277 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -54.113 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: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -618.220007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.220007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.154213 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -186.900 Base-Backbone interact. energy: -0.220 local terms energy: -186.862286 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -565.533429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.533429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.838332 (E_RNA) where: Base-Base interactions energy: -393.365 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.260 local terms energy: -172.214135 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -3.650 tors. eta vs tors. theta energy: -44.023 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: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -592.948097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.948097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.664115 (E_RNA) where: Base-Base interactions energy: -405.298 where: short stacking energy: -181.963 Base-Backbone interact. energy: -0.074 local terms energy: -188.291811 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -709.156384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.156384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.776979 (E_RNA) where: Base-Base interactions energy: -496.654 where: short stacking energy: -223.555 Base-Backbone interact. energy: -0.117 local terms energy: -213.005901 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -63.840 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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -709.413550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.413550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.581257 (E_RNA) where: Base-Base interactions energy: -484.577 where: short stacking energy: -215.726 Base-Backbone interact. energy: -0.235 local terms energy: -224.769561 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -65.929 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -701.050067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.050067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.501766 (E_RNA) where: Base-Base interactions energy: -478.909 where: short stacking energy: -225.439 Base-Backbone interact. energy: 0.106 local terms energy: -222.698006 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -67.362 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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -670.656799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.656799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.040174 (E_RNA) where: Base-Base interactions energy: -456.477 where: short stacking energy: -203.066 Base-Backbone interact. energy: -0.887 local terms energy: -213.675573 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -59.385 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -671.325717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.325717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.631784 (E_RNA) where: Base-Base interactions energy: -464.991 where: short stacking energy: -215.927 Base-Backbone interact. energy: -0.081 local terms energy: -206.560149 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -64.089 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: 444 Temperature: 1.150000 Total energy: -642.135979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.135979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.611022 (E_RNA) where: Base-Base interactions energy: -436.232 where: short stacking energy: -209.775 Base-Backbone interact. energy: -0.449 local terms energy: -205.930320 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -61.311 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -645.131419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.131419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.026855 (E_RNA) where: Base-Base interactions energy: -447.930 where: short stacking energy: -209.648 Base-Backbone interact. energy: -0.761 local terms energy: -197.335837 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -59.148 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -607.090349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.090349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.610002 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -176.373 Base-Backbone interact. energy: 0.182 local terms energy: -188.254809 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -598.324004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.324004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.910768 (E_RNA) where: Base-Base interactions energy: -423.507 where: short stacking energy: -186.318 Base-Backbone interact. energy: 0.351 local terms energy: -175.755291 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -51.870 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: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -552.203753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.203753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.724516 (E_RNA) where: Base-Base interactions energy: -386.390 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.183 local terms energy: -166.151538 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -44.814 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: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -720.635431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.635431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.951791 (E_RNA) where: Base-Base interactions energy: -484.203 where: short stacking energy: -218.298 Base-Backbone interact. energy: -0.688 local terms energy: -236.060589 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -711.731420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.731420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.222670 (E_RNA) where: Base-Base interactions energy: -493.357 where: short stacking energy: -217.113 Base-Backbone interact. energy: -1.160 local terms energy: -217.704923 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -65.558 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -694.241837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.241837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.417439 (E_RNA) where: Base-Base interactions energy: -474.939 where: short stacking energy: -218.909 Base-Backbone interact. energy: 2.132 local terms energy: -221.610832 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -60.746 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -688.890137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.890137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.646080 (E_RNA) where: Base-Base interactions energy: -472.256 where: short stacking energy: -213.128 Base-Backbone interact. energy: -0.747 local terms energy: -216.643564 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -66.745 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -651.570179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.570179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.053028 (E_RNA) where: Base-Base interactions energy: -447.600 where: short stacking energy: -188.321 Base-Backbone interact. energy: -0.418 local terms energy: -204.035675 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -52.181 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -644.641319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.641319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.286229 (E_RNA) where: Base-Base interactions energy: -451.131 where: short stacking energy: -209.154 Base-Backbone interact. energy: -0.081 local terms energy: -194.074324 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -53.479 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: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -626.367691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.367691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.932029 (E_RNA) where: Base-Base interactions energy: -423.077 where: short stacking energy: -188.346 Base-Backbone interact. energy: -0.503 local terms energy: -203.351864 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -57.376 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: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -602.399719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.399719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.997110 (E_RNA) where: Base-Base interactions energy: -418.055 where: short stacking energy: -175.346 Base-Backbone interact. energy: -0.330 local terms energy: -184.611413 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -49.245 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -602.588361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.588361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.601815 (E_RNA) where: Base-Base interactions energy: -411.898 where: short stacking energy: -197.684 Base-Backbone interact. energy: 1.272 local terms energy: -192.975795 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -53.020 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: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -560.584156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.584156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.067127 (E_RNA) where: Base-Base interactions energy: -380.709 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.781 local terms energy: -180.576388 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -712.741960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.741960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.960871 (E_RNA) where: Base-Base interactions energy: -480.284 where: short stacking energy: -214.082 Base-Backbone interact. energy: -1.016 local terms energy: -231.661447 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -60.282 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: 446 Temperature: 0.950000 Total energy: -706.789616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.789616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.864576 (E_RNA) where: Base-Base interactions energy: -483.555 where: short stacking energy: -223.997 Base-Backbone interact. energy: -0.229 local terms energy: -223.081080 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -65.764 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -699.015870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.015870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.139225 (E_RNA) where: Base-Base interactions energy: -484.712 where: short stacking energy: -229.508 Base-Backbone interact. energy: -0.275 local terms energy: -214.152847 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -65.710 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -676.806478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.806478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.154650 (E_RNA) where: Base-Base interactions energy: -474.869 where: short stacking energy: -225.053 Base-Backbone interact. energy: 0.556 local terms energy: -202.841270 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -65.666 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -670.700872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.700872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.568799 (E_RNA) where: Base-Base interactions energy: -468.636 where: short stacking energy: -206.661 Base-Backbone interact. energy: -0.509 local terms energy: -202.423383 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -56.740 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -633.740321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.740321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.475098 (E_RNA) where: Base-Base interactions energy: -429.825 where: short stacking energy: -188.559 Base-Backbone interact. energy: -0.615 local terms energy: -204.034790 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -60.664 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -628.760465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.760465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.475055 (E_RNA) where: Base-Base interactions energy: -448.360 where: short stacking energy: -201.426 Base-Backbone interact. energy: -0.367 local terms energy: -180.748869 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -54.597 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -610.700846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.700846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.869526 (E_RNA) where: Base-Base interactions energy: -431.989 where: short stacking energy: -186.907 Base-Backbone interact. energy: -0.930 local terms energy: -177.950238 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -576.479295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.479295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.208640 (E_RNA) where: Base-Base interactions energy: -395.629 where: short stacking energy: -173.733 Base-Backbone interact. energy: -0.907 local terms energy: -180.673425 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -582.462278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054494 (E_RNA) where: Base-Base interactions energy: -397.149 where: short stacking energy: -175.795 Base-Backbone interact. energy: 4.409 local terms energy: -191.314514 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -731.904061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.904061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.106967 (E_RNA) where: Base-Base interactions energy: -508.644 where: short stacking energy: -236.043 Base-Backbone interact. energy: -0.675 local terms energy: -222.788393 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -62.681 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -722.482064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.482064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.979830 (E_RNA) where: Base-Base interactions energy: -497.267 where: short stacking energy: -236.079 Base-Backbone interact. energy: -0.075 local terms energy: -225.637438 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -67.188 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -703.609898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.609898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.797703 (E_RNA) where: Base-Base interactions energy: -483.877 where: short stacking energy: -225.495 Base-Backbone interact. energy: -0.874 local terms energy: -219.045993 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -59.700 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -671.483899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.483899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.670427 (E_RNA) where: Base-Base interactions energy: -464.979 where: short stacking energy: -210.029 Base-Backbone interact. energy: 0.013 local terms energy: -206.704184 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -53.152 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: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -677.280059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.280059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.945844 (E_RNA) where: Base-Base interactions energy: -452.819 where: short stacking energy: -207.224 Base-Backbone interact. energy: 0.786 local terms energy: -225.912723 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -63.662 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -634.688486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.688486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.295563 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -188.470 Base-Backbone interact. energy: -0.024 local terms energy: -205.784677 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -60.513 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: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -596.020257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.020257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.073785 (E_RNA) where: Base-Base interactions energy: -401.832 where: short stacking energy: -176.999 Base-Backbone interact. energy: 1.259 local terms energy: -196.501490 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -594.379181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.379181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.616288 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -191.700 Base-Backbone interact. energy: -0.493 local terms energy: -180.821571 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -602.710207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.710207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.997716 (E_RNA) where: Base-Base interactions energy: -412.866 where: short stacking energy: -189.343 Base-Backbone interact. energy: -0.054 local terms energy: -191.078534 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -50.541 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: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -541.642033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.642033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.619653 (E_RNA) where: Base-Base interactions energy: -380.232 where: short stacking energy: -158.151 Base-Backbone interact. energy: 1.110 local terms energy: -163.497535 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -44.714 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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -719.703150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.703150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.909538 (E_RNA) where: Base-Base interactions energy: -494.198 where: short stacking energy: -225.944 Base-Backbone interact. energy: -0.030 local terms energy: -225.681502 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -65.177 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -708.746067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.746067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.870991 (E_RNA) where: Base-Base interactions energy: -494.777 where: short stacking energy: -230.728 Base-Backbone interact. energy: -0.199 local terms energy: -213.894802 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -63.653 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -698.512148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.512148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.814705 (E_RNA) where: Base-Base interactions energy: -476.325 where: short stacking energy: -232.120 Base-Backbone interact. energy: -0.043 local terms energy: -222.447307 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -66.319 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -672.593208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.593208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.903486 (E_RNA) where: Base-Base interactions energy: -464.698 where: short stacking energy: -208.633 Base-Backbone interact. energy: -1.262 local terms energy: -206.943247 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -61.829 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: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -673.218746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.218746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.901294 (E_RNA) where: Base-Base interactions energy: -466.818 where: short stacking energy: -216.259 Base-Backbone interact. energy: -0.250 local terms energy: -206.832743 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -63.344 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -626.764169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.764169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.171908 (E_RNA) where: Base-Base interactions energy: -430.091 where: short stacking energy: -176.232 Base-Backbone interact. energy: -0.133 local terms energy: -196.947193 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -647.384016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.384016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.126807 (E_RNA) where: Base-Base interactions energy: -442.084 where: short stacking energy: -202.712 Base-Backbone interact. energy: 0.911 local terms energy: -206.954187 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -59.600 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: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -623.654297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.654297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.996397 (E_RNA) where: Base-Base interactions energy: -430.267 where: short stacking energy: -197.996 Base-Backbone interact. energy: -0.299 local terms energy: -193.430229 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -52.915 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: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -598.244745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.244745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.854335 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -180.796 Base-Backbone interact. energy: -0.391 local terms energy: -182.702526 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -48.971 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: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -576.903167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.903167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.826156 (E_RNA) where: Base-Base interactions energy: -390.072 where: short stacking energy: -176.002 Base-Backbone interact. energy: 2.109 local terms energy: -190.863927 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -721.693451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.693451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.011421 (E_RNA) where: Base-Base interactions energy: -482.483 where: short stacking energy: -211.730 Base-Backbone interact. energy: -1.801 local terms energy: -237.727241 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -66.803 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -698.631117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.631117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.094362 (E_RNA) where: Base-Base interactions energy: -482.593 where: short stacking energy: -217.102 Base-Backbone interact. energy: -0.017 local terms energy: -216.483765 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -63.995 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -706.272652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.272652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.388319 (E_RNA) where: Base-Base interactions energy: -475.484 where: short stacking energy: -221.726 Base-Backbone interact. energy: -0.121 local terms energy: -230.783146 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -63.443 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -666.482015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.482015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.982296 (E_RNA) where: Base-Base interactions energy: -454.417 where: short stacking energy: -203.582 Base-Backbone interact. energy: 0.633 local terms energy: -213.198794 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -674.805009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.805009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.366885 (E_RNA) where: Base-Base interactions energy: -469.961 where: short stacking energy: -205.850 Base-Backbone interact. energy: -0.996 local terms energy: -204.409764 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -56.856 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: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -643.025219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.025219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.276199 (E_RNA) where: Base-Base interactions energy: -443.305 where: short stacking energy: -201.522 Base-Backbone interact. energy: -1.311 local terms energy: -198.659724 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -56.703 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: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -596.510365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.510365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.993372 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -192.060 Base-Backbone interact. energy: -0.454 local terms energy: -185.796794 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -611.757085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.757085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.519214 (E_RNA) where: Base-Base interactions energy: -419.184 where: short stacking energy: -183.791 Base-Backbone interact. energy: -0.339 local terms energy: -192.996209 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -54.111 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: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -601.323309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.323309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.874180 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -182.819 Base-Backbone interact. energy: -0.872 local terms energy: -183.744682 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -51.137 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: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -579.771093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.771093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.263191 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -163.273 Base-Backbone interact. energy: -1.452 local terms energy: -166.497215 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -720.911165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.911165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.290616 (E_RNA) where: Base-Base interactions energy: -490.510 where: short stacking energy: -232.300 Base-Backbone interact. energy: -0.068 local terms energy: -230.712293 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -711.525528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.525528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.913781 (E_RNA) where: Base-Base interactions energy: -483.552 where: short stacking energy: -224.744 Base-Backbone interact. energy: -0.909 local terms energy: -227.452904 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -64.331 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -711.345044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.345044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.662289 (E_RNA) where: Base-Base interactions energy: -484.145 where: short stacking energy: -220.432 Base-Backbone interact. energy: -0.427 local terms energy: -228.090305 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -685.596820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.596820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.007656 (E_RNA) where: Base-Base interactions energy: -473.181 where: short stacking energy: -216.303 Base-Backbone interact. energy: -0.845 local terms energy: -211.981801 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -687.050090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.050090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.259041 (E_RNA) where: Base-Base interactions energy: -472.379 where: short stacking energy: -214.392 Base-Backbone interact. energy: -2.075 local terms energy: -212.804612 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -59.094 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -658.029052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.029052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.276356 (E_RNA) where: Base-Base interactions energy: -454.348 where: short stacking energy: -206.674 Base-Backbone interact. energy: -0.237 local terms energy: -203.691274 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -62.370 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: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -627.904415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.904415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.392024 (E_RNA) where: Base-Base interactions energy: -435.738 where: short stacking energy: -200.124 Base-Backbone interact. energy: -1.069 local terms energy: -191.584793 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -583.010955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.365171 (E_RNA) where: Base-Base interactions energy: -416.089 where: short stacking energy: -180.532 Base-Backbone interact. energy: -0.221 local terms energy: -167.055350 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -596.860968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.860968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.935952 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -172.205 Base-Backbone interact. energy: -1.209 local terms energy: -197.344333 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -587.660684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.660684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.449316 (E_RNA) where: Base-Base interactions energy: -408.575 where: short stacking energy: -177.235 Base-Backbone interact. energy: -0.864 local terms energy: -179.011251 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -54.257 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: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -729.092242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.092242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.303562 (E_RNA) where: Base-Base interactions energy: -495.460 where: short stacking energy: -232.391 Base-Backbone interact. energy: -0.006 local terms energy: -233.837495 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -69.108 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: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -717.561693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.561693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.003914 (E_RNA) where: Base-Base interactions energy: -496.113 where: short stacking energy: -235.623 Base-Backbone interact. energy: 0.098 local terms energy: -221.988133 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -67.170 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -686.880014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.880014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.556782 (E_RNA) where: Base-Base interactions energy: -472.164 where: short stacking energy: -220.276 Base-Backbone interact. energy: -0.501 local terms energy: -214.891299 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -61.398 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -669.167489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.167489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.538622 (E_RNA) where: Base-Base interactions energy: -462.182 where: short stacking energy: -204.920 Base-Backbone interact. energy: -1.129 local terms energy: -206.227836 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -59.742 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: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -666.794261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.794261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.207457 (E_RNA) where: Base-Base interactions energy: -472.837 where: short stacking energy: -212.683 Base-Backbone interact. energy: -0.037 local terms energy: -194.333450 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -62.811 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: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -657.343571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.343571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.571761 (E_RNA) where: Base-Base interactions energy: -456.389 where: short stacking energy: -203.156 Base-Backbone interact. energy: -0.320 local terms energy: -200.862836 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -621.655975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.655975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.196660 (E_RNA) where: Base-Base interactions energy: -425.230 where: short stacking energy: -193.328 Base-Backbone interact. energy: -0.098 local terms energy: -196.869181 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -53.730 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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -611.306339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.306339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.651432 (E_RNA) where: Base-Base interactions energy: -421.094 where: short stacking energy: -173.638 Base-Backbone interact. energy: -0.165 local terms energy: -190.391865 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -46.663 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: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -574.488144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.488144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.412479 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -178.250 Base-Backbone interact. energy: -0.942 local terms energy: -177.071035 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -603.535128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.535128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.980731 (E_RNA) where: Base-Base interactions energy: -414.822 where: short stacking energy: -176.939 Base-Backbone interact. energy: -0.800 local terms energy: -188.359109 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -714.074406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.074406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.675961 (E_RNA) where: Base-Base interactions energy: -494.115 where: short stacking energy: -224.135 Base-Backbone interact. energy: -0.590 local terms energy: -219.970955 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -63.243 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -701.917368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.917368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.423033 (E_RNA) where: Base-Base interactions energy: -464.897 where: short stacking energy: -217.626 Base-Backbone interact. energy: -0.871 local terms energy: -236.655279 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -64.499 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: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -695.191187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.191187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.575791 (E_RNA) where: Base-Base interactions energy: -474.402 where: short stacking energy: -223.672 Base-Backbone interact. energy: 0.002 local terms energy: -221.175703 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -63.133 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -686.942146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.942146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.363657 (E_RNA) where: Base-Base interactions energy: -475.000 where: short stacking energy: -215.274 Base-Backbone interact. energy: -1.217 local terms energy: -211.146709 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -62.455 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -667.366953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.366953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.508405 (E_RNA) where: Base-Base interactions energy: -452.069 where: short stacking energy: -212.793 Base-Backbone interact. energy: -0.463 local terms energy: -214.976254 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -657.751360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.751360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.516747 (E_RNA) where: Base-Base interactions energy: -460.996 where: short stacking energy: -217.050 Base-Backbone interact. energy: 0.326 local terms energy: -197.847459 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -55.960 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: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -633.392368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.392368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.306504 (E_RNA) where: Base-Base interactions energy: -423.073 where: short stacking energy: -199.267 Base-Backbone interact. energy: -0.152 local terms energy: -211.081075 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -55.552 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: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -587.033546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.033546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.444464 (E_RNA) where: Base-Base interactions energy: -415.319 where: short stacking energy: -170.197 Base-Backbone interact. energy: 0.730 local terms energy: -172.855371 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -565.468493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.468493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.917768 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -167.599 Base-Backbone interact. energy: 0.300 local terms energy: -181.262169 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -565.754521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.754521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135174 (E_RNA) where: Base-Base interactions energy: -396.134 where: short stacking energy: -171.561 Base-Backbone interact. energy: -0.434 local terms energy: -169.567405 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -718.958278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.958278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.097383 (E_RNA) where: Base-Base interactions energy: -501.692 where: short stacking energy: -236.415 Base-Backbone interact. energy: -0.521 local terms energy: -216.883824 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -699.777655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.777655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.245106 (E_RNA) where: Base-Base interactions energy: -473.576 where: short stacking energy: -218.579 Base-Backbone interact. energy: -0.750 local terms energy: -225.919298 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -57.268 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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -686.299853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.299853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.170811 (E_RNA) where: Base-Base interactions energy: -475.958 where: short stacking energy: -226.560 Base-Backbone interact. energy: -0.290 local terms energy: -210.923628 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -690.087879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.087879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.333888 (E_RNA) where: Base-Base interactions energy: -489.421 where: short stacking energy: -214.824 Base-Backbone interact. energy: -0.037 local terms energy: -200.876453 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -62.475 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -662.013947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.013947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.305933 (E_RNA) where: Base-Base interactions energy: -469.134 where: short stacking energy: -213.931 Base-Backbone interact. energy: 0.212 local terms energy: -193.383431 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -52.581 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: 453 Temperature: 1.150000 Total energy: -652.683850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.683850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.950146 (E_RNA) where: Base-Base interactions energy: -445.137 where: short stacking energy: -205.673 Base-Backbone interact. energy: -0.197 local terms energy: -207.615391 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -59.627 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: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -622.735388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.735388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.266404 (E_RNA) where: Base-Base interactions energy: -440.179 where: short stacking energy: -191.185 Base-Backbone interact. energy: -0.473 local terms energy: -182.614456 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -50.297 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: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -623.173498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.173498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.578861 (E_RNA) where: Base-Base interactions energy: -429.372 where: short stacking energy: -186.403 Base-Backbone interact. energy: -0.063 local terms energy: -194.143309 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -60.214 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: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -595.881222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.881222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.710029 (E_RNA) where: Base-Base interactions energy: -428.007 where: short stacking energy: -186.643 Base-Backbone interact. energy: -0.853 local terms energy: -167.849268 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -55.215 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: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -547.576058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.576058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.084638 (E_RNA) where: Base-Base interactions energy: -380.632 where: short stacking energy: -164.227 Base-Backbone interact. energy: 1.751 local terms energy: -171.203578 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -737.081365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.081365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.697989 (E_RNA) where: Base-Base interactions energy: -502.045 where: short stacking energy: -244.984 Base-Backbone interact. energy: 0.864 local terms energy: -236.516777 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -71.178 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: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -705.826692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.826692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.006628 (E_RNA) where: Base-Base interactions energy: -488.536 where: short stacking energy: -228.624 Base-Backbone interact. energy: 0.097 local terms energy: -217.567893 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -65.472 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: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -696.121860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.121860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.594024 (E_RNA) where: Base-Base interactions energy: -495.339 where: short stacking energy: -230.402 Base-Backbone interact. energy: 1.916 local terms energy: -203.170260 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -63.931 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: 454 Temperature: 1.050000 Total energy: -685.908281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.908281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.399451 (E_RNA) where: Base-Base interactions energy: -473.277 where: short stacking energy: -224.069 Base-Backbone interact. energy: -0.962 local terms energy: -212.161271 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -58.911 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -671.050211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.050211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.375480 (E_RNA) where: Base-Base interactions energy: -465.108 where: short stacking energy: -206.774 Base-Backbone interact. energy: -0.270 local terms energy: -205.997346 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -58.155 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: 454 Temperature: 1.150000 Total energy: -658.999984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.999984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.217322 (E_RNA) where: Base-Base interactions energy: -454.234 where: short stacking energy: -204.959 Base-Backbone interact. energy: 4.018 local terms energy: -209.001819 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -57.415 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -644.050707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.050707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.473936 (E_RNA) where: Base-Base interactions energy: -448.442 where: short stacking energy: -190.976 Base-Backbone interact. energy: -0.611 local terms energy: -195.420408 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -55.419 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -590.561843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.561843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.896741 (E_RNA) where: Base-Base interactions energy: -402.275 where: short stacking energy: -176.650 Base-Backbone interact. energy: -0.974 local terms energy: -188.648356 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -587.005052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.005052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.311457 (E_RNA) where: Base-Base interactions energy: -415.226 where: short stacking energy: -176.271 Base-Backbone interact. energy: -0.424 local terms energy: -172.661832 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -55.502 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: 454 Temperature: 1.350000 Total energy: -537.103489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.103489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.678847 (E_RNA) where: Base-Base interactions energy: -374.067 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.846 local terms energy: -162.765661 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -736.727851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.727851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.901077 (E_RNA) where: Base-Base interactions energy: -504.692 where: short stacking energy: -237.668 Base-Backbone interact. energy: -0.888 local terms energy: -231.320978 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -72.371 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: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -700.696078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.696078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.871445 (E_RNA) where: Base-Base interactions energy: -474.961 where: short stacking energy: -209.326 Base-Backbone interact. energy: 0.062 local terms energy: -225.972483 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -60.193 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -695.594613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.594613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.944433 (E_RNA) where: Base-Base interactions energy: -485.070 where: short stacking energy: -224.988 Base-Backbone interact. energy: 1.021 local terms energy: -211.895659 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -59.998 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: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -680.514458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.514458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.873277 (E_RNA) where: Base-Base interactions energy: -467.076 where: short stacking energy: -210.239 Base-Backbone interact. energy: 0.033 local terms energy: -213.829825 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -63.734 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -659.765083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.765083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.370969 (E_RNA) where: Base-Base interactions energy: -455.044 where: short stacking energy: -208.934 Base-Backbone interact. energy: -1.308 local terms energy: -204.019062 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -57.210 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -660.498931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.498931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.987241 (E_RNA) where: Base-Base interactions energy: -446.248 where: short stacking energy: -210.304 Base-Backbone interact. energy: -0.464 local terms energy: -214.275841 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -621.612843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.612843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.090737 (E_RNA) where: Base-Base interactions energy: -433.761 where: short stacking energy: -189.951 Base-Backbone interact. energy: -1.206 local terms energy: -187.124508 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -52.286 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: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -603.687412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.687412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.898557 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -175.292 Base-Backbone interact. energy: -0.165 local terms energy: -175.787589 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -44.706 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: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -594.281494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.281494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.876676 (E_RNA) where: Base-Base interactions energy: -417.711 where: short stacking energy: -185.920 Base-Backbone interact. energy: -1.416 local terms energy: -176.749604 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -563.500875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.500875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.613401 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -176.995 Base-Backbone interact. energy: 0.730 local terms energy: -164.668422 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -746.232062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.232062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.388713 (E_RNA) where: Base-Base interactions energy: -510.549 where: short stacking energy: -240.761 Base-Backbone interact. energy: 0.138 local terms energy: -235.977850 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -65.768 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: 456 Temperature: 0.950000 Total energy: -715.085109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.085109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.385255 (E_RNA) where: Base-Base interactions energy: -494.835 where: short stacking energy: -227.098 Base-Backbone interact. energy: -1.683 local terms energy: -218.867470 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -62.653 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: 456 Temperature: 1.000000 Total energy: -695.657092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.657092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.950483 (E_RNA) where: Base-Base interactions energy: -475.745 where: short stacking energy: -217.502 Base-Backbone interact. energy: -0.339 local terms energy: -219.865687 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -58.792 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: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -678.398255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.398255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.823883 (E_RNA) where: Base-Base interactions energy: -455.803 where: short stacking energy: -209.371 Base-Backbone interact. energy: 0.744 local terms energy: -223.765349 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -58.889 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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -668.712144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.712144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.012285 (E_RNA) where: Base-Base interactions energy: -456.009 where: short stacking energy: -211.345 Base-Backbone interact. energy: -0.312 local terms energy: -212.692189 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -58.843 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -638.752887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.752887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.486466 (E_RNA) where: Base-Base interactions energy: -450.042 where: short stacking energy: -200.043 Base-Backbone interact. energy: -0.421 local terms energy: -189.022932 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -64.274 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: 456 Temperature: 1.200000 Total energy: -641.865605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.865605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.386722 (E_RNA) where: Base-Base interactions energy: -433.469 where: short stacking energy: -202.299 Base-Backbone interact. energy: -0.687 local terms energy: -208.230930 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -606.310181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.310181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.553894 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -185.565 Base-Backbone interact. energy: -2.685 local terms energy: -175.701579 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -589.983417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.201382 (E_RNA) where: Base-Base interactions energy: -405.696 where: short stacking energy: -175.390 Base-Backbone interact. energy: -0.536 local terms energy: -183.969468 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -539.182373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.182373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.432905 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -176.297 Base-Backbone interact. energy: -0.287 local terms energy: -159.695156 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -730.340549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.340549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.986474 (E_RNA) where: Base-Base interactions energy: -499.486 where: short stacking energy: -230.714 Base-Backbone interact. energy: -0.728 local terms energy: -230.773074 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -69.416 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -709.329686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.329686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.633312 (E_RNA) where: Base-Base interactions energy: -476.437 where: short stacking energy: -222.434 Base-Backbone interact. energy: -0.176 local terms energy: -233.021109 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -66.522 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: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -687.943901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.943901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.581157 (E_RNA) where: Base-Base interactions energy: -476.042 where: short stacking energy: -221.533 Base-Backbone interact. energy: -0.232 local terms energy: -212.306800 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -57.910 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -664.212649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.212649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.096744 (E_RNA) where: Base-Base interactions energy: -451.190 where: short stacking energy: -195.552 Base-Backbone interact. energy: 1.251 local terms energy: -215.157745 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -57.473 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: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -662.208030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.208030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.774340 (E_RNA) where: Base-Base interactions energy: -448.428 where: short stacking energy: -202.025 Base-Backbone interact. energy: 1.090 local terms energy: -215.436197 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -57.474 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: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -646.823770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.823770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.557736 (E_RNA) where: Base-Base interactions energy: -436.635 where: short stacking energy: -203.876 Base-Backbone interact. energy: -1.128 local terms energy: -209.795320 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -61.306 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: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -626.296419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.296419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.713084 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -185.843 Base-Backbone interact. energy: -0.030 local terms energy: -197.223447 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -578.094488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.094488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.160991 (E_RNA) where: Base-Base interactions energy: -387.456 where: short stacking energy: -176.401 Base-Backbone interact. energy: -1.324 local terms energy: -190.380991 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -600.682153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.682153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.137884 (E_RNA) where: Base-Base interactions energy: -435.551 where: short stacking energy: -190.093 Base-Backbone interact. energy: -1.105 local terms energy: -164.482506 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -51.312 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -525.539094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.539094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.384405 (E_RNA) where: Base-Base interactions energy: -353.099 where: short stacking energy: -148.171 Base-Backbone interact. energy: 1.200 local terms energy: -180.485956 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 6.845 (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: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -713.599704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.599704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.004934 (E_RNA) where: Base-Base interactions energy: -489.986 where: short stacking energy: -219.118 Base-Backbone interact. energy: -0.277 local terms energy: -223.741926 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -61.635 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -725.770629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.770629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.155178 (E_RNA) where: Base-Base interactions energy: -491.204 where: short stacking energy: -241.849 Base-Backbone interact. energy: -0.060 local terms energy: -234.890557 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -70.569 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -694.453989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.453989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.010260 (E_RNA) where: Base-Base interactions energy: -479.875 where: short stacking energy: -216.558 Base-Backbone interact. energy: -1.290 local terms energy: -213.844934 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -59.798 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: 458 Temperature: 1.050000 Total energy: -673.370333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.370333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.736170 (E_RNA) where: Base-Base interactions energy: -463.721 where: short stacking energy: -212.254 Base-Backbone interact. energy: 1.182 local terms energy: -211.197235 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -53.394 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: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -665.817214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.817214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.433505 (E_RNA) where: Base-Base interactions energy: -452.616 where: short stacking energy: -212.490 Base-Backbone interact. energy: -0.632 local terms energy: -213.185694 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -64.074 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: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -652.861049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.861049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.365328 (E_RNA) where: Base-Base interactions energy: -446.401 where: short stacking energy: -208.190 Base-Backbone interact. energy: -0.094 local terms energy: -206.870199 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -63.010 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -624.314835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.314835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.218901 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -199.539 Base-Backbone interact. energy: 0.779 local terms energy: -192.003363 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -59.018 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -582.220018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.220018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.945719 (E_RNA) where: Base-Base interactions energy: -388.710 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.893 local terms energy: -197.342946 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -611.960172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.960172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.373892 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -194.353 Base-Backbone interact. energy: -0.476 local terms energy: -195.288044 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -539.169706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.169706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.479089 (E_RNA) where: Base-Base interactions energy: -390.415 where: short stacking energy: -170.697 Base-Backbone interact. energy: 0.041 local terms energy: -150.105169 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -725.494282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.494282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.611046 (E_RNA) where: Base-Base interactions energy: -503.680 where: short stacking energy: -234.450 Base-Backbone interact. energy: -0.102 local terms energy: -221.829040 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -60.641 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: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -710.319515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.319515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.798026 (E_RNA) where: Base-Base interactions energy: -492.234 where: short stacking energy: -229.481 Base-Backbone interact. energy: -0.186 local terms energy: -218.378383 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -61.458 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -691.092892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.092892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.285461 (E_RNA) where: Base-Base interactions energy: -473.325 where: short stacking energy: -212.085 Base-Backbone interact. energy: 0.743 local terms energy: -218.703525 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -64.831 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: 459 Temperature: 1.050000 Total energy: -670.836647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.836647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.140339 (E_RNA) where: Base-Base interactions energy: -458.937 where: short stacking energy: -205.189 Base-Backbone interact. energy: -0.164 local terms energy: -212.039521 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -60.915 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -645.729914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.729914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.097045 (E_RNA) where: Base-Base interactions energy: -454.750 where: short stacking energy: -202.818 Base-Backbone interact. energy: -0.535 local terms energy: -190.812131 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -61.051 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -650.948463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.948463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.262937 (E_RNA) where: Base-Base interactions energy: -451.522 where: short stacking energy: -201.260 Base-Backbone interact. energy: -1.535 local terms energy: -198.205745 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -55.700 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: 459 Temperature: 1.200000 Total energy: -650.031552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.031552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.991700 (E_RNA) where: Base-Base interactions energy: -448.890 where: short stacking energy: -204.063 Base-Backbone interact. energy: 0.332 local terms energy: -202.433503 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -52.649 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: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -626.136858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.136858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.631168 (E_RNA) where: Base-Base interactions energy: -431.238 where: short stacking energy: -195.062 Base-Backbone interact. energy: -1.168 local terms energy: -194.224476 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -54.865 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: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -562.685546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.685546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.159074 (E_RNA) where: Base-Base interactions energy: -388.362 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.988 local terms energy: -173.808953 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -50.790 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: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -583.446689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.446689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.838791 (E_RNA) where: Base-Base interactions energy: -417.109 where: short stacking energy: -185.837 Base-Backbone interact. energy: -0.831 local terms energy: -165.898695 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -48.882 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: 460 Temperature: 0.900000 Total energy: -727.758689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.758689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.583941 (E_RNA) where: Base-Base interactions energy: -497.830 where: short stacking energy: -243.604 Base-Backbone interact. energy: -0.032 local terms energy: -230.722338 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -74.795 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: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -702.767785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.767785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.331802 (E_RNA) where: Base-Base interactions energy: -475.197 where: short stacking energy: -212.753 Base-Backbone interact. energy: -1.059 local terms energy: -227.076040 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -62.002 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -683.157219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.157219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.705085 (E_RNA) where: Base-Base interactions energy: -480.508 where: short stacking energy: -228.183 Base-Backbone interact. energy: -0.137 local terms energy: -203.059741 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -58.357 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -685.188943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.188943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.569845 (E_RNA) where: Base-Base interactions energy: -471.203 where: short stacking energy: -201.394 Base-Backbone interact. energy: -0.650 local terms energy: -213.716582 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -62.100 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: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -656.921046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.921046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.754376 (E_RNA) where: Base-Base interactions energy: -453.107 where: short stacking energy: -216.263 Base-Backbone interact. energy: -0.386 local terms energy: -204.261656 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -60.087 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -652.209768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.209768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.859147 (E_RNA) where: Base-Base interactions energy: -451.377 where: short stacking energy: -215.246 Base-Backbone interact. energy: -0.197 local terms energy: -201.285026 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -621.360442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.360442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.579280 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -183.223 Base-Backbone interact. energy: -0.289 local terms energy: -202.269085 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -618.377771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.377771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.269369 (E_RNA) where: Base-Base interactions energy: -426.220 where: short stacking energy: -186.000 Base-Backbone interact. energy: 1.943 local terms energy: -194.992436 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -58.121 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -599.561789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.561789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.243519 (E_RNA) where: Base-Base interactions energy: -409.709 where: short stacking energy: -180.408 Base-Backbone interact. energy: -0.724 local terms energy: -189.811300 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -559.502312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.502312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.332348 (E_RNA) where: Base-Base interactions energy: -389.618 where: short stacking energy: -180.990 Base-Backbone interact. energy: -0.173 local terms energy: -170.541741 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -44.940 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: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -730.292064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.292064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.447058 (E_RNA) where: Base-Base interactions energy: -510.517 where: short stacking energy: -237.798 Base-Backbone interact. energy: -0.002 local terms energy: -219.927873 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -69.110 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -706.509407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.509407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.051149 (E_RNA) where: Base-Base interactions energy: -474.126 where: short stacking energy: -217.481 Base-Backbone interact. energy: 0.439 local terms energy: -233.364536 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -60.437 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -700.021689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.021689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.134036 (E_RNA) where: Base-Base interactions energy: -484.388 where: short stacking energy: -222.021 Base-Backbone interact. energy: 0.371 local terms energy: -216.116810 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -674.710319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.710319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.128230 (E_RNA) where: Base-Base interactions energy: -475.135 where: short stacking energy: -205.720 Base-Backbone interact. energy: -0.426 local terms energy: -199.567474 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -58.257 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -653.943091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.943091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.081006 (E_RNA) where: Base-Base interactions energy: -450.876 where: short stacking energy: -187.101 Base-Backbone interact. energy: 1.243 local terms energy: -204.448234 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -627.882814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.882814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.422181 (E_RNA) where: Base-Base interactions energy: -426.791 where: short stacking energy: -184.329 Base-Backbone interact. energy: 0.914 local terms energy: -202.544668 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -53.286 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: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -627.743342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.743342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.160810 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -189.818 Base-Backbone interact. energy: -0.673 local terms energy: -200.401768 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -629.439414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.439414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.478090 (E_RNA) where: Base-Base interactions energy: -432.744 where: short stacking energy: -203.280 Base-Backbone interact. energy: -0.005 local terms energy: -197.729491 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -63.634 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -620.801939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.801939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.052111 (E_RNA) where: Base-Base interactions energy: -441.356 where: short stacking energy: -199.743 Base-Backbone interact. energy: -0.023 local terms energy: -179.672849 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -58.969 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -584.311020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.311020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.829016 (E_RNA) where: Base-Base interactions energy: -388.450 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.211 local terms energy: -196.167946 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -718.474637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.474637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.716098 (E_RNA) where: Base-Base interactions energy: -488.925 where: short stacking energy: -239.915 Base-Backbone interact. energy: -0.235 local terms energy: -229.556936 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -704.497820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.497820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.672049 (E_RNA) where: Base-Base interactions energy: -486.844 where: short stacking energy: -228.329 Base-Backbone interact. energy: -0.045 local terms energy: -217.783026 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -61.882 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: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -693.192707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.192707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.609966 (E_RNA) where: Base-Base interactions energy: -464.439 where: short stacking energy: -209.756 Base-Backbone interact. energy: -0.177 local terms energy: -228.994483 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -64.549 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: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -678.358111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.358111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.632873 (E_RNA) where: Base-Base interactions energy: -455.035 where: short stacking energy: -201.785 Base-Backbone interact. energy: 0.516 local terms energy: -224.114135 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -666.966675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.966675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.477809 (E_RNA) where: Base-Base interactions energy: -457.450 where: short stacking energy: -213.587 Base-Backbone interact. energy: -0.312 local terms energy: -209.716501 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -63.469 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: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -635.202523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.202523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.350183 (E_RNA) where: Base-Base interactions energy: -446.841 where: short stacking energy: -196.914 Base-Backbone interact. energy: 0.742 local terms energy: -189.251472 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -56.886 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -632.138572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.138572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.599676 (E_RNA) where: Base-Base interactions energy: -439.578 where: short stacking energy: -186.714 Base-Backbone interact. energy: -1.409 local terms energy: -191.612710 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -53.573 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -626.450345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.450345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.823045 (E_RNA) where: Base-Base interactions energy: -427.898 where: short stacking energy: -190.477 Base-Backbone interact. energy: 0.106 local terms energy: -199.031340 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -59.528 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -606.732864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.732864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.654911 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -185.419 Base-Backbone interact. energy: -1.097 local terms energy: -188.082434 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -592.478326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.244243 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -183.567 Base-Backbone interact. energy: 0.065 local terms energy: -185.506755 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -726.968080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.968080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.105664 (E_RNA) where: Base-Base interactions energy: -502.063 where: short stacking energy: -243.002 Base-Backbone interact. energy: -0.190 local terms energy: -224.852686 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -65.626 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: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -685.425524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.425524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.851875 (E_RNA) where: Base-Base interactions energy: -467.749 where: short stacking energy: -216.780 Base-Backbone interact. energy: -0.893 local terms energy: -217.210607 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -58.952 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -681.895873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.895873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.132892 (E_RNA) where: Base-Base interactions energy: -472.132 where: short stacking energy: -216.674 Base-Backbone interact. energy: -0.596 local terms energy: -209.404596 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -62.822 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -686.972932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.972932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.510578 (E_RNA) where: Base-Base interactions energy: -467.971 where: short stacking energy: -210.585 Base-Backbone interact. energy: -0.388 local terms energy: -219.151951 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -665.464012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.464012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.208669 (E_RNA) where: Base-Base interactions energy: -452.350 where: short stacking energy: -206.383 Base-Backbone interact. energy: -0.500 local terms energy: -213.358582 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -57.906 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: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -643.763097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.763097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.250386 (E_RNA) where: Base-Base interactions energy: -445.083 where: short stacking energy: -201.809 Base-Backbone interact. energy: -0.822 local terms energy: -198.345371 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -56.808 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -623.658455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.658455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.341831 (E_RNA) where: Base-Base interactions energy: -437.472 where: short stacking energy: -190.547 Base-Backbone interact. energy: -2.126 local terms energy: -184.743116 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -637.080835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.080835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.563135 (E_RNA) where: Base-Base interactions energy: -448.610 where: short stacking energy: -196.072 Base-Backbone interact. energy: 0.024 local terms energy: -188.976737 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -55.130 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: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -596.943430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.943430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.712053 (E_RNA) where: Base-Base interactions energy: -405.709 where: short stacking energy: -196.576 Base-Backbone interact. energy: -0.208 local terms energy: -191.794320 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -51.228 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: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -584.888037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.888037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.821106 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -195.385 Base-Backbone interact. energy: -1.264 local terms energy: -174.696973 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -47.046 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: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -741.866469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.866469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.346898 (E_RNA) where: Base-Base interactions energy: -502.768 where: short stacking energy: -238.460 Base-Backbone interact. energy: -0.339 local terms energy: -239.239534 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -69.549 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: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -710.309117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.309117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.235276 (E_RNA) where: Base-Base interactions energy: -485.448 where: short stacking energy: -232.852 Base-Backbone interact. energy: 0.197 local terms energy: -225.985099 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -68.061 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -699.632493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.632493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.399637 (E_RNA) where: Base-Base interactions energy: -486.105 where: short stacking energy: -221.064 Base-Backbone interact. energy: -0.285 local terms energy: -214.010100 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -62.481 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -677.806107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.806107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.428943 (E_RNA) where: Base-Base interactions energy: -470.193 where: short stacking energy: -222.229 Base-Backbone interact. energy: -0.846 local terms energy: -207.389754 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -676.326496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.326496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.557636 (E_RNA) where: Base-Base interactions energy: -464.891 where: short stacking energy: -199.896 Base-Backbone interact. energy: -1.491 local terms energy: -210.175627 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -637.730595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.730595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.412369 (E_RNA) where: Base-Base interactions energy: -442.116 where: short stacking energy: -207.349 Base-Backbone interact. energy: -0.481 local terms energy: -195.815351 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -61.794 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -634.837580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.837580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.084565 (E_RNA) where: Base-Base interactions energy: -439.790 where: short stacking energy: -183.691 Base-Backbone interact. energy: -0.745 local terms energy: -194.549348 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -610.737444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.737444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.477178 (E_RNA) where: Base-Base interactions energy: -436.156 where: short stacking energy: -186.765 Base-Backbone interact. energy: -0.791 local terms energy: -174.530642 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -60.036 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: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -591.316001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.316001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.759741 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -182.539 Base-Backbone interact. energy: 2.564 local terms energy: -183.785121 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -560.931452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.931452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665132 (E_RNA) where: Base-Base interactions energy: -391.322 where: short stacking energy: -178.061 Base-Backbone interact. energy: -0.237 local terms energy: -170.106340 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -726.881417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.881417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.283859 (E_RNA) where: Base-Base interactions energy: -500.120 where: short stacking energy: -236.636 Base-Backbone interact. energy: -0.009 local terms energy: -227.155049 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -65.586 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: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -724.820000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.820000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.028945 (E_RNA) where: Base-Base interactions energy: -502.459 where: short stacking energy: -225.394 Base-Backbone interact. energy: -2.371 local terms energy: -220.199093 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -62.001 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: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -698.919456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.919456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.257418 (E_RNA) where: Base-Base interactions energy: -489.443 where: short stacking energy: -223.893 Base-Backbone interact. energy: -0.012 local terms energy: -209.802028 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -686.812470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.812470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.900460 (E_RNA) where: Base-Base interactions energy: -488.003 where: short stacking energy: -234.195 Base-Backbone interact. energy: -3.155 local terms energy: -196.742627 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -660.097985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.097985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.933268 (E_RNA) where: Base-Base interactions energy: -460.924 where: short stacking energy: -215.487 Base-Backbone interact. energy: -0.130 local terms energy: -199.878870 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -66.737 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -647.211032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.211032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.496613 (E_RNA) where: Base-Base interactions energy: -439.954 where: short stacking energy: -194.785 Base-Backbone interact. energy: -1.709 local terms energy: -205.833609 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -58.016 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -613.167665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.167665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.039091 (E_RNA) where: Base-Base interactions energy: -420.594 where: short stacking energy: -188.487 Base-Backbone interact. energy: -0.065 local terms energy: -193.379928 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -646.567173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.567173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.121733 (E_RNA) where: Base-Base interactions energy: -445.130 where: short stacking energy: -205.442 Base-Backbone interact. energy: 0.243 local terms energy: -202.234125 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -63.858 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: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -603.966417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.966417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.662456 (E_RNA) where: Base-Base interactions energy: -423.755 where: short stacking energy: -177.552 Base-Backbone interact. energy: -0.133 local terms energy: -180.774017 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -50.069 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -525.769368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.769368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.756854 (E_RNA) where: Base-Base interactions energy: -348.139 where: short stacking energy: -144.852 Base-Backbone interact. energy: 0.388 local terms energy: -180.005506 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -728.517709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.517709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.823093 (E_RNA) where: Base-Base interactions energy: -502.097 where: short stacking energy: -228.752 Base-Backbone interact. energy: -0.005 local terms energy: -226.720976 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -64.282 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: 466 Temperature: 0.950000 Total energy: -719.139709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.139709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.460904 (E_RNA) where: Base-Base interactions energy: -484.962 where: short stacking energy: -222.981 Base-Backbone interact. energy: 0.325 local terms energy: -234.824564 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -59.205 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: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -685.865177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.865177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.593337 (E_RNA) where: Base-Base interactions energy: -460.236 where: short stacking energy: -213.515 Base-Backbone interact. energy: -0.273 local terms energy: -226.083936 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -62.515 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -669.445626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.445626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.186939 (E_RNA) where: Base-Base interactions energy: -459.695 where: short stacking energy: -213.080 Base-Backbone interact. energy: -1.132 local terms energy: -209.359958 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -663.572898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.572898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.407847 (E_RNA) where: Base-Base interactions energy: -454.522 where: short stacking energy: -205.132 Base-Backbone interact. energy: -0.013 local terms energy: -210.872856 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -62.828 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -648.147409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.147409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.816278 (E_RNA) where: Base-Base interactions energy: -451.693 where: short stacking energy: -201.953 Base-Backbone interact. energy: -0.125 local terms energy: -196.998595 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -624.320914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.320914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.739654 (E_RNA) where: Base-Base interactions energy: -433.263 where: short stacking energy: -208.800 Base-Backbone interact. energy: 1.155 local terms energy: -192.631934 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -58.335 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: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -614.287258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.287258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.987276 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -185.571 Base-Backbone interact. energy: -0.498 local terms energy: -192.208277 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -599.219886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.219886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.510158 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -186.773 Base-Backbone interact. energy: 1.566 local terms energy: -180.513616 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -47.627 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: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -511.495838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.495838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.671238 (E_RNA) where: Base-Base interactions energy: -348.451 where: short stacking energy: -154.828 Base-Backbone interact. energy: -1.550 local terms energy: -167.670183 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 6.175 (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: 467 Temperature: 0.900000 Total energy: -727.193804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.193804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.555676 (E_RNA) where: Base-Base interactions energy: -497.097 where: short stacking energy: -238.058 Base-Backbone interact. energy: -0.031 local terms energy: -230.427848 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -62.953 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: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -709.991980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.991980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.041971 (E_RNA) where: Base-Base interactions energy: -483.588 where: short stacking energy: -222.205 Base-Backbone interact. energy: -0.435 local terms energy: -226.019001 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -684.890309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.890309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.188644 (E_RNA) where: Base-Base interactions energy: -473.028 where: short stacking energy: -217.913 Base-Backbone interact. energy: 0.621 local terms energy: -212.781700 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -61.841 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: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -670.767993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.767993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.881778 (E_RNA) where: Base-Base interactions energy: -456.826 where: short stacking energy: -201.901 Base-Backbone interact. energy: 0.675 local terms energy: -214.730475 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -646.406123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.406123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.899196 (E_RNA) where: Base-Base interactions energy: -457.447 where: short stacking energy: -206.475 Base-Backbone interact. energy: -1.618 local terms energy: -187.833984 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -54.673 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: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -643.501316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.501316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.969437 (E_RNA) where: Base-Base interactions energy: -445.853 where: short stacking energy: -197.554 Base-Backbone interact. energy: 1.938 local terms energy: -200.054752 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -60.223 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: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -617.113522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.113522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.726690 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -188.762 Base-Backbone interact. energy: -0.399 local terms energy: -191.649068 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -48.422 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: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -651.921556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.921556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.132250 (E_RNA) where: Base-Base interactions energy: -456.419 where: short stacking energy: -199.115 Base-Backbone interact. energy: -0.088 local terms energy: -195.625116 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -52.548 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: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -620.379255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.379255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.744864 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -184.910 Base-Backbone interact. energy: 0.642 local terms energy: -200.199184 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -56.729 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -531.659589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.659589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.302124 (E_RNA) where: Base-Base interactions energy: -365.839 where: short stacking energy: -141.422 Base-Backbone interact. energy: -1.807 local terms energy: -164.656290 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -37.918 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: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -716.025354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.025354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.585369 (E_RNA) where: Base-Base interactions energy: -486.045 where: short stacking energy: -232.559 Base-Backbone interact. energy: -1.541 local terms energy: -228.999517 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -67.664 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: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -709.636405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.636405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.119667 (E_RNA) where: Base-Base interactions energy: -483.245 where: short stacking energy: -213.050 Base-Backbone interact. energy: 0.387 local terms energy: -227.261060 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -61.825 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: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -703.411180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.411180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.103842 (E_RNA) where: Base-Base interactions energy: -478.418 where: short stacking energy: -223.413 Base-Backbone interact. energy: -0.019 local terms energy: -225.666914 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -65.912 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -685.926730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.926730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.434955 (E_RNA) where: Base-Base interactions energy: -481.059 where: short stacking energy: -217.300 Base-Backbone interact. energy: -0.593 local terms energy: -204.783113 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -59.810 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: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -650.966847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.966847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.184226 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -189.757 Base-Backbone interact. energy: -0.095 local terms energy: -206.430926 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -651.331439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.331439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.589191 (E_RNA) where: Base-Base interactions energy: -448.508 where: short stacking energy: -206.894 Base-Backbone interact. energy: -1.482 local terms energy: -201.599359 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -635.986732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.986732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.362830 (E_RNA) where: Base-Base interactions energy: -442.636 where: short stacking energy: -202.828 Base-Backbone interact. energy: 2.372 local terms energy: -196.098431 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -62.491 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -605.580451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.580451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.933587 (E_RNA) where: Base-Base interactions energy: -420.797 where: short stacking energy: -193.555 Base-Backbone interact. energy: -0.145 local terms energy: -184.991727 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -49.985 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: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -586.007104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.007104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.884140 (E_RNA) where: Base-Base interactions energy: -418.111 where: short stacking energy: -187.854 Base-Backbone interact. energy: -0.248 local terms energy: -171.525227 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -543.497284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.497284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.096831 (E_RNA) where: Base-Base interactions energy: -391.891 where: short stacking energy: -179.403 Base-Backbone interact. energy: -0.850 local terms energy: -153.355635 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -722.606204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.606204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.164716 (E_RNA) where: Base-Base interactions energy: -487.166 where: short stacking energy: -231.086 Base-Backbone interact. energy: -0.635 local terms energy: -235.363013 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -68.083 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -715.953401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.953401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.839409 (E_RNA) where: Base-Base interactions energy: -492.860 where: short stacking energy: -216.527 Base-Backbone interact. energy: -0.325 local terms energy: -223.654949 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -61.243 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: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -694.663868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.663868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.090357 (E_RNA) where: Base-Base interactions energy: -475.386 where: short stacking energy: -230.194 Base-Backbone interact. energy: -1.979 local terms energy: -217.725221 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -64.065 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -673.008624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.008624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.180224 (E_RNA) where: Base-Base interactions energy: -461.979 where: short stacking energy: -201.621 Base-Backbone interact. energy: -0.550 local terms energy: -210.651396 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -660.798248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.798248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.461052 (E_RNA) where: Base-Base interactions energy: -454.493 where: short stacking energy: -204.014 Base-Backbone interact. energy: -0.193 local terms energy: -206.775234 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -49.960 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: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -659.064181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.064181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.682843 (E_RNA) where: Base-Base interactions energy: -455.449 where: short stacking energy: -199.552 Base-Backbone interact. energy: -0.082 local terms energy: -204.150961 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -59.608 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -636.476675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.476675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.738719 (E_RNA) where: Base-Base interactions energy: -442.895 where: short stacking energy: -211.764 Base-Backbone interact. energy: 0.500 local terms energy: -194.342856 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -56.743 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -622.223093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.223093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.736412 (E_RNA) where: Base-Base interactions energy: -443.503 where: short stacking energy: -187.437 Base-Backbone interact. energy: 1.867 local terms energy: -182.100628 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -593.567852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.567852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.145788 (E_RNA) where: Base-Base interactions energy: -412.152 where: short stacking energy: -177.207 Base-Backbone interact. energy: 0.372 local terms energy: -182.365921 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -55.677 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: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -565.351398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.351398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.864526 (E_RNA) where: Base-Base interactions energy: -397.157 where: short stacking energy: -151.706 Base-Backbone interact. energy: -0.776 local terms energy: -167.931705 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -732.369674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.369674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.520110 (E_RNA) where: Base-Base interactions energy: -512.800 where: short stacking energy: -224.469 Base-Backbone interact. energy: -0.175 local terms energy: -219.544247 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -65.290 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -711.452230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.452230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.644780 (E_RNA) where: Base-Base interactions energy: -496.251 where: short stacking energy: -223.934 Base-Backbone interact. energy: 1.129 local terms energy: -216.522835 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -698.940166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.940166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.356364 (E_RNA) where: Base-Base interactions energy: -465.633 where: short stacking energy: -227.725 Base-Backbone interact. energy: -0.716 local terms energy: -233.007171 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -64.969 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -674.910670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.910670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.234528 (E_RNA) where: Base-Base interactions energy: -459.728 where: short stacking energy: -218.549 Base-Backbone interact. energy: -0.397 local terms energy: -215.109686 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -62.030 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: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -666.145865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.145865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.689389 (E_RNA) where: Base-Base interactions energy: -459.196 where: short stacking energy: -208.208 Base-Backbone interact. energy: -0.360 local terms energy: -207.133453 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -59.227 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: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -627.800589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.800589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.717054 (E_RNA) where: Base-Base interactions energy: -424.497 where: short stacking energy: -185.665 Base-Backbone interact. energy: -0.453 local terms energy: -203.766967 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -57.093 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -640.003482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.003482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.685408 (E_RNA) where: Base-Base interactions energy: -454.300 where: short stacking energy: -208.966 Base-Backbone interact. energy: 3.779 local terms energy: -190.164188 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -54.738 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: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -614.085935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.085935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.410427 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -187.747 Base-Backbone interact. energy: -0.889 local terms energy: -189.165463 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -54.874 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: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -592.762163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.762163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.538204 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -191.170 Base-Backbone interact. energy: -0.077 local terms energy: -172.088198 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -591.082607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.082607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.668177 (E_RNA) where: Base-Base interactions energy: -402.119 where: short stacking energy: -176.525 Base-Backbone interact. energy: 0.815 local terms energy: -190.364197 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -55.390 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: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -739.680394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.680394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.847771 (E_RNA) where: Base-Base interactions energy: -505.460 where: short stacking energy: -210.666 Base-Backbone interact. energy: -0.197 local terms energy: -234.190369 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -62.081 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: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -711.410387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.410387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.662516 (E_RNA) where: Base-Base interactions energy: -486.095 where: short stacking energy: -227.469 Base-Backbone interact. energy: 0.002 local terms energy: -225.569483 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -67.968 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: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -702.145160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.145160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.939003 (E_RNA) where: Base-Base interactions energy: -468.514 where: short stacking energy: -214.792 Base-Backbone interact. energy: -0.205 local terms energy: -234.220055 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -64.458 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -673.140239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.140239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.391596 (E_RNA) where: Base-Base interactions energy: -462.716 where: short stacking energy: -212.451 Base-Backbone interact. energy: -0.441 local terms energy: -210.233836 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -64.032 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -663.751821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.751821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.523189 (E_RNA) where: Base-Base interactions energy: -451.857 where: short stacking energy: -204.125 Base-Backbone interact. energy: -0.368 local terms energy: -212.298488 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -60.186 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: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -639.858238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.858238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.462438 (E_RNA) where: Base-Base interactions energy: -444.922 where: short stacking energy: -209.615 Base-Backbone interact. energy: -0.260 local terms energy: -195.281007 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -58.300 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: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -651.439113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.439113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.798319 (E_RNA) where: Base-Base interactions energy: -451.279 where: short stacking energy: -196.483 Base-Backbone interact. energy: -0.484 local terms energy: -200.034651 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -59.733 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: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -611.225953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.225953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.930228 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -180.527 Base-Backbone interact. energy: -0.406 local terms energy: -188.069553 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -52.153 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: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -585.600412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.600412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.088341 (E_RNA) where: Base-Base interactions energy: -405.612 where: short stacking energy: -186.674 Base-Backbone interact. energy: -0.269 local terms energy: -181.207567 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -50.218 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: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -579.736123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.736123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.855252 (E_RNA) where: Base-Base interactions energy: -394.682 where: short stacking energy: -175.029 Base-Backbone interact. energy: 0.890 local terms energy: -187.064077 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -717.587066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.587066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.576909 (E_RNA) where: Base-Base interactions energy: -496.989 where: short stacking energy: -232.594 Base-Backbone interact. energy: -0.700 local terms energy: -220.888107 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -64.981 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -710.441734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.441734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.522523 (E_RNA) where: Base-Base interactions energy: -481.599 where: short stacking energy: -228.163 Base-Backbone interact. energy: -0.038 local terms energy: -228.885705 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -65.136 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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -703.891214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.891214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.068650 (E_RNA) where: Base-Base interactions energy: -497.427 where: short stacking energy: -231.161 Base-Backbone interact. energy: -0.033 local terms energy: -206.608722 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -66.479 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -680.078619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.078619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.600095 (E_RNA) where: Base-Base interactions energy: -469.939 where: short stacking energy: -228.715 Base-Backbone interact. energy: -0.057 local terms energy: -210.603762 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -63.128 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -669.889371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.889371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.342111 (E_RNA) where: Base-Base interactions energy: -473.703 where: short stacking energy: -212.106 Base-Backbone interact. energy: -0.272 local terms energy: -196.367450 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -652.076857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.076857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.856030 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -195.973 Base-Backbone interact. energy: -0.030 local terms energy: -217.941450 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -641.030856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.030856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.518153 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -202.725 Base-Backbone interact. energy: -0.647 local terms energy: -199.147386 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -60.655 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -617.627045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.627045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.067162 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -175.889 Base-Backbone interact. energy: 0.774 local terms energy: -198.451005 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -59.749 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: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -593.160091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.160091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.074867 (E_RNA) where: Base-Base interactions energy: -410.018 where: short stacking energy: -180.050 Base-Backbone interact. energy: -0.197 local terms energy: -183.859155 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -55.796 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: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -547.719467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.719467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.820815 (E_RNA) where: Base-Base interactions energy: -370.526 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.582 local terms energy: -177.712701 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -38.133 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: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -729.302576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.302576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.485414 (E_RNA) where: Base-Base interactions energy: -513.217 where: short stacking energy: -242.806 Base-Backbone interact. energy: 0.911 local terms energy: -217.178872 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -60.517 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: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -711.613421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.613421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.549450 (E_RNA) where: Base-Base interactions energy: -479.305 where: short stacking energy: -217.157 Base-Backbone interact. energy: -0.698 local terms energy: -232.545829 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -64.437 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -695.489308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.489308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.940295 (E_RNA) where: Base-Base interactions energy: -462.902 where: short stacking energy: -211.190 Base-Backbone interact. energy: -0.005 local terms energy: -233.033103 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -684.933866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.933866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.518562 (E_RNA) where: Base-Base interactions energy: -469.676 where: short stacking energy: -226.146 Base-Backbone interact. energy: 1.354 local terms energy: -217.197235 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -68.240 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: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -673.585031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.585031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.884078 (E_RNA) where: Base-Base interactions energy: -460.382 where: short stacking energy: -212.485 Base-Backbone interact. energy: 1.968 local terms energy: -215.470594 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -64.360 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: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -653.921818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.921818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.681234 (E_RNA) where: Base-Base interactions energy: -447.929 where: short stacking energy: -212.660 Base-Backbone interact. energy: -0.195 local terms energy: -206.557418 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -633.903811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.903811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.792805 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -198.741 Base-Backbone interact. energy: -0.018 local terms energy: -206.231072 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -55.859 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: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -606.747487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.747487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.167533 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -197.669 Base-Backbone interact. energy: -1.050 local terms energy: -178.484871 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -54.258 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -595.793349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.793349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.105127 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -181.917 Base-Backbone interact. energy: -0.978 local terms energy: -163.725353 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -50.345 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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -562.080446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.080446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.011809 (E_RNA) where: Base-Base interactions energy: -393.473 where: short stacking energy: -171.506 Base-Backbone interact. energy: 1.550 local terms energy: -171.089030 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -719.008200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.008200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.159771 (E_RNA) where: Base-Base interactions energy: -498.284 where: short stacking energy: -230.657 Base-Backbone interact. energy: -0.686 local terms energy: -220.189897 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -65.286 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -714.070066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.070066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.462860 (E_RNA) where: Base-Base interactions energy: -489.829 where: short stacking energy: -219.938 Base-Backbone interact. energy: -0.383 local terms energy: -224.250708 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -64.933 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -691.907189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.907189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.164258 (E_RNA) where: Base-Base interactions energy: -467.053 where: short stacking energy: -210.103 Base-Backbone interact. energy: 0.214 local terms energy: -225.324868 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -58.683 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: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -659.861884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.861884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.168653 (E_RNA) where: Base-Base interactions energy: -459.766 where: short stacking energy: -205.537 Base-Backbone interact. energy: -1.203 local terms energy: -199.199885 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -57.286 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: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -663.157224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.157224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.797554 (E_RNA) where: Base-Base interactions energy: -448.372 where: short stacking energy: -210.703 Base-Backbone interact. energy: 1.414 local terms energy: -216.839534 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -60.236 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -642.121107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.121107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.847013 (E_RNA) where: Base-Base interactions energy: -442.757 where: short stacking energy: -193.105 Base-Backbone interact. energy: -0.635 local terms energy: -199.455003 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -56.701 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: 474 Temperature: 1.200000 Total energy: -627.912760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.912760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.157841 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -183.770 Base-Backbone interact. energy: -0.071 local terms energy: -205.437208 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -623.773268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.773268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.046448 (E_RNA) where: Base-Base interactions energy: -432.505 where: short stacking energy: -190.251 Base-Backbone interact. energy: -0.912 local terms energy: -190.629823 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -56.506 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: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -594.618772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.618772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.222733 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -185.242 Base-Backbone interact. energy: -0.564 local terms energy: -169.863917 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -49.147 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: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -558.490103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.490103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.666321 (E_RNA) where: Base-Base interactions energy: -394.415 where: short stacking energy: -178.839 Base-Backbone interact. energy: -0.923 local terms energy: -164.327541 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -734.666201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.666201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.118749 (E_RNA) where: Base-Base interactions energy: -492.682 where: short stacking energy: -233.493 Base-Backbone interact. energy: 0.201 local terms energy: -242.636925 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -70.677 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: 475 Temperature: 0.950000 Total energy: -726.488737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.488737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.887644 (E_RNA) where: Base-Base interactions energy: -496.165 where: short stacking energy: -242.732 Base-Backbone interact. energy: -0.677 local terms energy: -230.045173 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -720.067411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.067411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.570843 (E_RNA) where: Base-Base interactions energy: -490.137 where: short stacking energy: -237.267 Base-Backbone interact. energy: -0.046 local terms energy: -230.388078 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -67.504 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -673.184248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.184248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.470688 (E_RNA) where: Base-Base interactions energy: -460.682 where: short stacking energy: -205.134 Base-Backbone interact. energy: -0.198 local terms energy: -212.590741 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -57.329 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -682.140345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.140345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.911663 (E_RNA) where: Base-Base interactions energy: -459.907 where: short stacking energy: -205.333 Base-Backbone interact. energy: -0.727 local terms energy: -222.277705 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -57.561 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: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -665.371678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.371678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.811364 (E_RNA) where: Base-Base interactions energy: -459.870 where: short stacking energy: -208.944 Base-Backbone interact. energy: -1.271 local terms energy: -204.669906 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -633.599535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.599535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.161758 (E_RNA) where: Base-Base interactions energy: -461.686 where: short stacking energy: -200.416 Base-Backbone interact. energy: 1.269 local terms energy: -173.744931 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -60.584 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -595.357202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179453 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -195.637 Base-Backbone interact. energy: 2.252 local terms energy: -180.571535 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -54.056 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: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -609.550981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.550981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.738513 (E_RNA) where: Base-Base interactions energy: -432.050 where: short stacking energy: -194.741 Base-Backbone interact. energy: -0.416 local terms energy: -177.272517 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -53.843 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: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -593.645593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.645593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.398419 (E_RNA) where: Base-Base interactions energy: -423.371 where: short stacking energy: -186.122 Base-Backbone interact. energy: 0.475 local terms energy: -171.501481 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -47.865 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: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -723.729531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.729531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.977276 (E_RNA) where: Base-Base interactions energy: -497.722 where: short stacking energy: -225.118 Base-Backbone interact. energy: -0.007 local terms energy: -226.248371 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -70.339 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: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -697.964542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.964542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.230902 (E_RNA) where: Base-Base interactions energy: -468.062 where: short stacking energy: -221.585 Base-Backbone interact. energy: 0.688 local terms energy: -230.856983 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -694.538687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.538687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.986880 (E_RNA) where: Base-Base interactions energy: -483.285 where: short stacking energy: -222.464 Base-Backbone interact. energy: 0.536 local terms energy: -212.237888 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -63.683 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: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -685.063408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.063408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.205551 (E_RNA) where: Base-Base interactions energy: -467.365 where: short stacking energy: -203.336 Base-Backbone interact. energy: 0.320 local terms energy: -218.160458 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -667.491897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.491897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.924365 (E_RNA) where: Base-Base interactions energy: -458.979 where: short stacking energy: -213.120 Base-Backbone interact. energy: 0.505 local terms energy: -209.449887 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -61.236 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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -646.574571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.574571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.987779 (E_RNA) where: Base-Base interactions energy: -451.979 where: short stacking energy: -203.004 Base-Backbone interact. energy: 2.772 local terms energy: -197.781441 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -631.480171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.480171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.021294 (E_RNA) where: Base-Base interactions energy: -451.451 where: short stacking energy: -188.530 Base-Backbone interact. energy: -1.134 local terms energy: -179.436348 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.569 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: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -593.878184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.878184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.341862 (E_RNA) where: Base-Base interactions energy: -417.908 where: short stacking energy: -184.262 Base-Backbone interact. energy: -0.893 local terms energy: -175.540623 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -54.491 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -596.061398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.061398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.568311 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -194.601 Base-Backbone interact. energy: -0.225 local terms energy: -169.096458 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -48.095 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: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -591.314041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.314041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.318832 (E_RNA) where: Base-Base interactions energy: -399.475 where: short stacking energy: -181.296 Base-Backbone interact. energy: -1.454 local terms energy: -191.389919 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -50.864 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -730.717997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.717997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.034129 (E_RNA) where: Base-Base interactions energy: -495.765 where: short stacking energy: -233.882 Base-Backbone interact. energy: -0.698 local terms energy: -234.571353 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -70.165 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -716.895962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.895962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.160319 (E_RNA) where: Base-Base interactions energy: -485.821 where: short stacking energy: -230.284 Base-Backbone interact. energy: -0.695 local terms energy: -230.644606 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -70.617 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: 477 Temperature: 1.000000 Total energy: -698.545035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.545035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.341213 (E_RNA) where: Base-Base interactions energy: -500.327 where: short stacking energy: -224.703 Base-Backbone interact. energy: -0.709 local terms energy: -198.304905 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -58.703 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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -683.485699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.485699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.816261 (E_RNA) where: Base-Base interactions energy: -465.606 where: short stacking energy: -220.960 Base-Backbone interact. energy: 0.485 local terms energy: -218.695273 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -66.597 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -677.515396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.515396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.232865 (E_RNA) where: Base-Base interactions energy: -465.262 where: short stacking energy: -227.243 Base-Backbone interact. energy: -0.767 local terms energy: -212.203790 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -63.204 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: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -651.766056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.766056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.723072 (E_RNA) where: Base-Base interactions energy: -445.981 where: short stacking energy: -203.373 Base-Backbone interact. energy: 0.516 local terms energy: -207.258109 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -54.677 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: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -635.656244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.656244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.143764 (E_RNA) where: Base-Base interactions energy: -428.802 where: short stacking energy: -186.203 Base-Backbone interact. energy: -0.657 local terms energy: -206.684702 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -622.849441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.849441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.791024 (E_RNA) where: Base-Base interactions energy: -420.804 where: short stacking energy: -199.076 Base-Backbone interact. energy: -0.134 local terms energy: -202.852582 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -56.436 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: 477 Temperature: 1.300000 Total energy: -617.923496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.923496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.888229 (E_RNA) where: Base-Base interactions energy: -420.766 where: short stacking energy: -190.062 Base-Backbone interact. energy: -1.256 local terms energy: -196.866148 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -53.496 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: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -571.924987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.924987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.237372 (E_RNA) where: Base-Base interactions energy: -387.729 where: short stacking energy: -161.848 Base-Backbone interact. energy: 0.797 local terms energy: -185.305949 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -42.545 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: 478 Temperature: 0.900000 Total energy: -731.862901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.862901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.173592 (E_RNA) where: Base-Base interactions energy: -501.248 where: short stacking energy: -230.080 Base-Backbone interact. energy: -0.194 local terms energy: -230.731486 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -65.025 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -712.742461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.742461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.923924 (E_RNA) where: Base-Base interactions energy: -494.273 where: short stacking energy: -224.420 Base-Backbone interact. energy: -0.540 local terms energy: -218.110906 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -67.051 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -714.084202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.084202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.441801 (E_RNA) where: Base-Base interactions energy: -496.383 where: short stacking energy: -221.651 Base-Backbone interact. energy: -0.038 local terms energy: -218.021596 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -62.360 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: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -679.719315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.719315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.916480 (E_RNA) where: Base-Base interactions energy: -467.799 where: short stacking energy: -210.637 Base-Backbone interact. energy: 2.011 local terms energy: -214.128730 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -698.883929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.883929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.179366 (E_RNA) where: Base-Base interactions energy: -473.555 where: short stacking energy: -220.581 Base-Backbone interact. energy: -0.586 local terms energy: -225.037945 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -66.894 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -650.388193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.388193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.509679 (E_RNA) where: Base-Base interactions energy: -452.401 where: short stacking energy: -205.118 Base-Backbone interact. energy: -0.005 local terms energy: -200.103581 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -58.269 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -644.536322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.536322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.404129 (E_RNA) where: Base-Base interactions energy: -440.031 where: short stacking energy: -193.034 Base-Backbone interact. energy: -0.517 local terms energy: -204.855866 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -60.422 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: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -605.548800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.548800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.123982 (E_RNA) where: Base-Base interactions energy: -408.839 where: short stacking energy: -176.110 Base-Backbone interact. energy: -0.507 local terms energy: -196.777265 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -587.759098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.759098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.210423 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -184.190 Base-Backbone interact. energy: -1.378 local terms energy: -171.157272 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -549.608807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.608807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.570101 (E_RNA) where: Base-Base interactions energy: -380.007 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.808 local terms energy: -170.754846 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -728.716546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.716546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.102726 (E_RNA) where: Base-Base interactions energy: -500.702 where: short stacking energy: -236.916 Base-Backbone interact. energy: -0.326 local terms energy: -228.074417 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -66.656 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: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -713.759964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.759964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.119122 (E_RNA) where: Base-Base interactions energy: -500.202 where: short stacking energy: -222.032 Base-Backbone interact. energy: 0.289 local terms energy: -214.205830 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -63.533 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -695.511463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.511463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.730867 (E_RNA) where: Base-Base interactions energy: -482.019 where: short stacking energy: -221.920 Base-Backbone interact. energy: -2.142 local terms energy: -212.570361 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -63.720 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -692.899591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.899591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.546842 (E_RNA) where: Base-Base interactions energy: -466.983 where: short stacking energy: -221.816 Base-Backbone interact. energy: -0.156 local terms energy: -226.407481 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -68.620 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -665.669989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.669989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.947495 (E_RNA) where: Base-Base interactions energy: -445.385 where: short stacking energy: -210.227 Base-Backbone interact. energy: -0.050 local terms energy: -222.511896 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -61.478 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: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -647.059747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.059747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.388589 (E_RNA) where: Base-Base interactions energy: -436.098 where: short stacking energy: -191.931 Base-Backbone interact. energy: -1.507 local terms energy: -209.783622 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -55.696 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: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -641.032224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.032224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.283111 (E_RNA) where: Base-Base interactions energy: -433.321 where: short stacking energy: -199.341 Base-Backbone interact. energy: -0.723 local terms energy: -207.239458 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -61.684 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -596.716671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.716671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.339260 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -186.776 Base-Backbone interact. energy: 2.252 local terms energy: -194.931363 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -590.689226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.689226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.583778 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -178.728 Base-Backbone interact. energy: -1.340 local terms energy: -185.458416 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -582.280445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.280445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.856629 (E_RNA) where: Base-Base interactions energy: -390.927 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.532 local terms energy: -192.397764 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -733.229117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.229117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.443420 (E_RNA) where: Base-Base interactions energy: -503.098 where: short stacking energy: -231.598 Base-Backbone interact. energy: -0.350 local terms energy: -229.995368 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -66.635 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -705.925820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.925820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.100001 (E_RNA) where: Base-Base interactions energy: -495.789 where: short stacking energy: -219.584 Base-Backbone interact. energy: -0.829 local terms energy: -209.482135 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -61.829 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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -695.265440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.265440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.005988 (E_RNA) where: Base-Base interactions energy: -475.647 where: short stacking energy: -216.003 Base-Backbone interact. energy: -1.100 local terms energy: -219.259576 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -59.126 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: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -681.206426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.206426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.670959 (E_RNA) where: Base-Base interactions energy: -472.888 where: short stacking energy: -223.036 Base-Backbone interact. energy: 0.768 local terms energy: -209.550693 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -57.552 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -662.666258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.666258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.039992 (E_RNA) where: Base-Base interactions energy: -457.642 where: short stacking energy: -202.198 Base-Backbone interact. energy: -0.644 local terms energy: -204.754093 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -55.904 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: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -626.270113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.270113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.930803 (E_RNA) where: Base-Base interactions energy: -444.026 where: short stacking energy: -201.760 Base-Backbone interact. energy: 0.485 local terms energy: -183.389394 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -633.939869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.939869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.406791 (E_RNA) where: Base-Base interactions energy: -437.120 where: short stacking energy: -196.921 Base-Backbone interact. energy: 0.027 local terms energy: -197.314029 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -54.273 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -628.680740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.680740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.971633 (E_RNA) where: Base-Base interactions energy: -444.321 where: short stacking energy: -202.001 Base-Backbone interact. energy: -1.052 local terms energy: -183.599040 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -51.128 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: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -581.968395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.968395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988973 (E_RNA) where: Base-Base interactions energy: -397.749 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.378 local terms energy: -184.862553 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -570.695921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.695921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.491898 (E_RNA) where: Base-Base interactions energy: -390.542 where: short stacking energy: -177.675 Base-Backbone interact. energy: -0.879 local terms energy: -181.071098 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -734.833883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.833883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.123281 (E_RNA) where: Base-Base interactions energy: -505.826 where: short stacking energy: -241.482 Base-Backbone interact. energy: 0.261 local terms energy: -229.557796 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -70.884 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: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -715.029103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.029103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.393247 (E_RNA) where: Base-Base interactions energy: -490.609 where: short stacking energy: -234.923 Base-Backbone interact. energy: -0.105 local terms energy: -224.679493 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -62.932 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: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -697.656269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.656269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.361214 (E_RNA) where: Base-Base interactions energy: -476.392 where: short stacking energy: -226.002 Base-Backbone interact. energy: -0.241 local terms energy: -221.728066 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -64.664 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -673.338483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.338483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.619227 (E_RNA) where: Base-Base interactions energy: -467.249 where: short stacking energy: -214.827 Base-Backbone interact. energy: -0.116 local terms energy: -206.254298 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -64.357 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: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -663.535786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.535786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.320775 (E_RNA) where: Base-Base interactions energy: -449.970 where: short stacking energy: -213.138 Base-Backbone interact. energy: -1.017 local terms energy: -213.334009 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -55.292 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: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -636.147911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.147911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.873033 (E_RNA) where: Base-Base interactions energy: -448.822 where: short stacking energy: -208.432 Base-Backbone interact. energy: -0.066 local terms energy: -187.984719 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -58.570 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -605.289078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.697489 (E_RNA) where: Base-Base interactions energy: -411.882 where: short stacking energy: -178.886 Base-Backbone interact. energy: -2.419 local terms energy: -191.396022 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -50.133 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: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -594.726439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696413 (E_RNA) where: Base-Base interactions energy: -415.566 where: short stacking energy: -190.164 Base-Backbone interact. energy: -0.820 local terms energy: -179.310337 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -590.865458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.865458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.713071 (E_RNA) where: Base-Base interactions energy: -412.895 where: short stacking energy: -188.590 Base-Backbone interact. energy: -0.027 local terms energy: -178.790695 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.285 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: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -556.070959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.070959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.535326 (E_RNA) where: Base-Base interactions energy: -384.661 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.373 local terms energy: -171.501459 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -746.380393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.380393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.522916 (E_RNA) where: Base-Base interactions energy: -511.796 where: short stacking energy: -240.748 Base-Backbone interact. energy: -0.902 local terms energy: -233.825421 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -66.051 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -715.323068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.323068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.244368 (E_RNA) where: Base-Base interactions energy: -500.767 where: short stacking energy: -231.994 Base-Backbone interact. energy: -0.412 local terms energy: -215.064906 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -61.021 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -689.634300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.634300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.829419 (E_RNA) where: Base-Base interactions energy: -485.042 where: short stacking energy: -209.493 Base-Backbone interact. energy: -0.751 local terms energy: -204.036933 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -57.877 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: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -679.248752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.248752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.347037 (E_RNA) where: Base-Base interactions energy: -470.198 where: short stacking energy: -212.910 Base-Backbone interact. energy: -0.474 local terms energy: -208.674968 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -660.956151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.956151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.225086 (E_RNA) where: Base-Base interactions energy: -459.695 where: short stacking energy: -209.982 Base-Backbone interact. energy: 2.445 local terms energy: -203.974652 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -62.585 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: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -648.443613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.443613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.152915 (E_RNA) where: Base-Base interactions energy: -451.294 where: short stacking energy: -205.747 Base-Backbone interact. energy: -0.176 local terms energy: -197.682553 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -62.120 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: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -616.018785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.018785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.090941 (E_RNA) where: Base-Base interactions energy: -440.648 where: short stacking energy: -195.072 Base-Backbone interact. energy: -0.681 local terms energy: -175.762038 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -49.018 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: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -599.066589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.066589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.571228 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -195.333 Base-Backbone interact. energy: -1.870 local terms energy: -171.122782 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -48.919 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: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -561.372886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.372886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.588696 (E_RNA) where: Base-Base interactions energy: -402.438 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.278 local terms energy: -158.873572 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -48.129 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: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -576.047236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.047236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.460321 (E_RNA) where: Base-Base interactions energy: -402.816 where: short stacking energy: -174.570 Base-Backbone interact. energy: 0.786 local terms energy: -174.430490 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -39.344 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: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -722.892588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.892588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.405047 (E_RNA) where: Base-Base interactions energy: -497.576 where: short stacking energy: -236.223 Base-Backbone interact. energy: -0.091 local terms energy: -225.737856 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -64.618 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -714.452803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.452803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.835315 (E_RNA) where: Base-Base interactions energy: -492.801 where: short stacking energy: -232.891 Base-Backbone interact. energy: -0.413 local terms energy: -221.621404 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -63.876 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -700.064863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.064863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.339769 (E_RNA) where: Base-Base interactions energy: -480.134 where: short stacking energy: -222.684 Base-Backbone interact. energy: -0.588 local terms energy: -219.617385 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -65.464 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: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -671.721096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.721096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.077292 (E_RNA) where: Base-Base interactions energy: -467.275 where: short stacking energy: -201.189 Base-Backbone interact. energy: -0.504 local terms energy: -204.298006 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -643.436100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.436100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.003575 (E_RNA) where: Base-Base interactions energy: -447.064 where: short stacking energy: -209.062 Base-Backbone interact. energy: -0.065 local terms energy: -196.874038 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -59.873 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: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -650.195740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.195740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.948037 (E_RNA) where: Base-Base interactions energy: -442.615 where: short stacking energy: -198.132 Base-Backbone interact. energy: -0.032 local terms energy: -208.301265 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -57.258 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: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -637.292705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.292705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.867154 (E_RNA) where: Base-Base interactions energy: -449.431 where: short stacking energy: -207.857 Base-Backbone interact. energy: -1.004 local terms energy: -187.432894 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -58.404 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: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -607.896723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.896723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.750831 (E_RNA) where: Base-Base interactions energy: -424.945 where: short stacking energy: -184.305 Base-Backbone interact. energy: 0.029 local terms energy: -183.834373 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -594.104341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.104341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.434744 (E_RNA) where: Base-Base interactions energy: -412.330 where: short stacking energy: -181.840 Base-Backbone interact. energy: -0.017 local terms energy: -183.088252 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -572.263901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.263901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.855343 (E_RNA) where: Base-Base interactions energy: -399.508 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.255 local terms energy: -174.092297 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -45.261 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: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -729.153031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.153031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.460574 (E_RNA) where: Base-Base interactions energy: -498.098 where: short stacking energy: -231.013 Base-Backbone interact. energy: -0.015 local terms energy: -231.347552 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -687.634771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.634771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.094040 (E_RNA) where: Base-Base interactions energy: -465.969 where: short stacking energy: -205.198 Base-Backbone interact. energy: -0.132 local terms energy: -221.993404 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -61.690 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: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -687.472338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.472338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.663988 (E_RNA) where: Base-Base interactions energy: -464.397 where: short stacking energy: -208.102 Base-Backbone interact. energy: -0.680 local terms energy: -222.587158 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -59.107 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -685.269037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.269037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.561848 (E_RNA) where: Base-Base interactions energy: -468.839 where: short stacking energy: -209.197 Base-Backbone interact. energy: -0.101 local terms energy: -216.621123 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -64.586 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: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -652.381733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.381733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.947700 (E_RNA) where: Base-Base interactions energy: -461.758 where: short stacking energy: -216.613 Base-Backbone interact. energy: -0.528 local terms energy: -190.661594 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -56.931 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: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -636.603738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.603738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.176926 (E_RNA) where: Base-Base interactions energy: -441.088 where: short stacking energy: -194.365 Base-Backbone interact. energy: -1.095 local terms energy: -194.993563 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -57.367 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -640.949904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.949904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.584518 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -194.012 Base-Backbone interact. energy: -0.646 local terms energy: -204.066879 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -62.726 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: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -621.549656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.549656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.222928 (E_RNA) where: Base-Base interactions energy: -435.084 where: short stacking energy: -189.880 Base-Backbone interact. energy: 0.156 local terms energy: -187.294967 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -49.266 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: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -599.739895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.739895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.292569 (E_RNA) where: Base-Base interactions energy: -410.916 where: short stacking energy: -196.633 Base-Backbone interact. energy: -1.735 local terms energy: -187.641944 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -48.835 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: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -559.792911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.792911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.584074 (E_RNA) where: Base-Base interactions energy: -384.018 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.386 local terms energy: -176.180638 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -47.344 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: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -723.986468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.986468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.235573 (E_RNA) where: Base-Base interactions energy: -489.346 where: short stacking energy: -228.172 Base-Backbone interact. energy: -0.009 local terms energy: -234.880988 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -67.082 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -700.896284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.896284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.190546 (E_RNA) where: Base-Base interactions energy: -470.925 where: short stacking energy: -218.109 Base-Backbone interact. energy: -0.223 local terms energy: -230.042790 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -64.902 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: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -706.462079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.462079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.621685 (E_RNA) where: Base-Base interactions energy: -477.360 where: short stacking energy: -231.073 Base-Backbone interact. energy: -1.724 local terms energy: -227.537286 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -673.683362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.683362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.182477 (E_RNA) where: Base-Base interactions energy: -455.590 where: short stacking energy: -212.443 Base-Backbone interact. energy: -0.121 local terms energy: -218.471435 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -61.437 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -658.560898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.560898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.689516 (E_RNA) where: Base-Base interactions energy: -450.750 where: short stacking energy: -206.888 Base-Backbone interact. energy: 0.365 local terms energy: -208.303747 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -54.961 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: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -638.297631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.297631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.628296 (E_RNA) where: Base-Base interactions energy: -437.319 where: short stacking energy: -194.617 Base-Backbone interact. energy: -0.011 local terms energy: -201.298244 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -636.898589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.898589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.044029 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -197.012 Base-Backbone interact. energy: -0.261 local terms energy: -211.054384 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -54.097 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: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -607.619273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.619273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.005017 (E_RNA) where: Base-Base interactions energy: -421.807 where: short stacking energy: -190.916 Base-Backbone interact. energy: 0.471 local terms energy: -187.668418 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -54.512 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -608.296777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.296777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.893326 (E_RNA) where: Base-Base interactions energy: -418.869 where: short stacking energy: -188.121 Base-Backbone interact. energy: 4.066 local terms energy: -194.089736 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -56.462 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: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -579.168320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.168320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.374357 (E_RNA) where: Base-Base interactions energy: -391.126 where: short stacking energy: -176.423 Base-Backbone interact. energy: -1.101 local terms energy: -188.147917 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -53.401 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -711.732355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.732355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.920352 (E_RNA) where: Base-Base interactions energy: -487.339 where: short stacking energy: -230.484 Base-Backbone interact. energy: -0.129 local terms energy: -224.452372 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -66.064 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: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -719.822866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.822866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.354747 (E_RNA) where: Base-Base interactions energy: -488.706 where: short stacking energy: -231.754 Base-Backbone interact. energy: 0.604 local terms energy: -232.252419 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -66.076 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -704.687912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.687912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.023794 (E_RNA) where: Base-Base interactions energy: -487.811 where: short stacking energy: -225.044 Base-Backbone interact. energy: -0.025 local terms energy: -217.187016 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -62.728 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -685.001495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.001495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.295579 (E_RNA) where: Base-Base interactions energy: -464.333 where: short stacking energy: -215.257 Base-Backbone interact. energy: 0.207 local terms energy: -221.168981 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -62.609 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: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -650.845927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.845927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.177740 (E_RNA) where: Base-Base interactions energy: -443.890 where: short stacking energy: -205.170 Base-Backbone interact. energy: -2.133 local terms energy: -206.154505 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -643.396203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.396203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.726869 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -193.596 Base-Backbone interact. energy: -0.515 local terms energy: -206.870905 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -56.640 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -650.649303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.649303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.196145 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -206.785 Base-Backbone interact. energy: -0.732 local terms energy: -206.522754 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -56.414 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: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -599.121032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.121032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.713348 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -175.076 Base-Backbone interact. energy: -0.842 local terms energy: -181.433834 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -52.406 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: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -614.450486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.450486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.667826 (E_RNA) where: Base-Base interactions energy: -428.670 where: short stacking energy: -199.835 Base-Backbone interact. energy: -1.688 local terms energy: -184.309288 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -59.061 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: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -565.805815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.805815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.500116 (E_RNA) where: Base-Base interactions energy: -383.787 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.094 local terms energy: -182.619126 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -698.582440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.582440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.668625 (E_RNA) where: Base-Base interactions energy: -491.851 where: short stacking energy: -213.112 Base-Backbone interact. energy: -0.370 local terms energy: -206.447556 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -62.136 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -723.361814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.361814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.717018 (E_RNA) where: Base-Base interactions energy: -488.742 where: short stacking energy: -228.919 Base-Backbone interact. energy: -2.398 local terms energy: -232.577160 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -68.285 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -701.038661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.038661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.864129 (E_RNA) where: Base-Base interactions energy: -474.308 where: short stacking energy: -224.688 Base-Backbone interact. energy: -0.060 local terms energy: -227.495623 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -68.670 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: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -681.607699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.607699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.115993 (E_RNA) where: Base-Base interactions energy: -479.189 where: short stacking energy: -198.835 Base-Backbone interact. energy: -0.591 local terms energy: -202.336294 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -60.657 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -649.682440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.682440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.862383 (E_RNA) where: Base-Base interactions energy: -456.755 where: short stacking energy: -202.020 Base-Backbone interact. energy: -0.118 local terms energy: -192.989370 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -640.510360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.510360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.092677 (E_RNA) where: Base-Base interactions energy: -440.008 where: short stacking energy: -205.805 Base-Backbone interact. energy: -0.011 local terms energy: -201.073301 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -57.480 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -629.946750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.946750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.150029 (E_RNA) where: Base-Base interactions energy: -438.331 where: short stacking energy: -198.198 Base-Backbone interact. energy: -0.886 local terms energy: -190.932838 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -54.447 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: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -623.879431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.879431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.117051 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -191.505 Base-Backbone interact. energy: -0.530 local terms energy: -199.056576 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -587.991239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.991239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.252860 (E_RNA) where: Base-Base interactions energy: -410.510 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.224 local terms energy: -177.518742 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -554.453055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.453055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.984116 (E_RNA) where: Base-Base interactions energy: -385.419 where: short stacking energy: -176.611 Base-Backbone interact. energy: -0.193 local terms energy: -169.371513 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -722.567511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.567511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.864118 (E_RNA) where: Base-Base interactions energy: -502.305 where: short stacking energy: -222.162 Base-Backbone interact. energy: -1.184 local terms energy: -219.374764 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -60.893 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -712.296747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.296747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.546707 (E_RNA) where: Base-Base interactions energy: -481.813 where: short stacking energy: -218.970 Base-Backbone interact. energy: -0.457 local terms energy: -230.276611 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -59.365 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: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -703.277479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.277479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.676554 (E_RNA) where: Base-Base interactions energy: -488.151 where: short stacking energy: -238.332 Base-Backbone interact. energy: 3.580 local terms energy: -219.105764 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -68.972 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -676.035737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.035737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.083927 (E_RNA) where: Base-Base interactions energy: -467.517 where: short stacking energy: -213.588 Base-Backbone interact. energy: -0.140 local terms energy: -208.427397 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -56.941 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: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -669.393188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.393188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.728867 (E_RNA) where: Base-Base interactions energy: -458.150 where: short stacking energy: -204.755 Base-Backbone interact. energy: 0.123 local terms energy: -211.701433 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -59.079 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: 488 Temperature: 1.150000 Total energy: -653.374003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.374003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.481014 (E_RNA) where: Base-Base interactions energy: -449.583 where: short stacking energy: -200.416 Base-Backbone interact. energy: -0.346 local terms energy: -205.552754 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -53.347 Dist. restrs. and SS energy: 2.107 (S_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: 488 Temperature: 1.200000 Total energy: -638.207677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.207677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.457018 (E_RNA) where: Base-Base interactions energy: -437.276 where: short stacking energy: -202.362 Base-Backbone interact. energy: 4.140 local terms energy: -205.320807 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -54.046 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: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -624.777518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.777518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.900128 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -199.323 Base-Backbone interact. energy: 0.896 local terms energy: -198.085140 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -51.661 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: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -582.148681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.148681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.894731 (E_RNA) where: Base-Base interactions energy: -394.179 where: short stacking energy: -175.985 Base-Backbone interact. energy: -0.512 local terms energy: -188.203100 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -41.042 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: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -550.482369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.482369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.646604 (E_RNA) where: Base-Base interactions energy: -383.157 where: short stacking energy: -159.680 Base-Backbone interact. energy: 1.983 local terms energy: -170.472431 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -41.447 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: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -730.622553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.622553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.013743 (E_RNA) where: Base-Base interactions energy: -503.256 where: short stacking energy: -224.062 Base-Backbone interact. energy: -0.274 local terms energy: -227.483117 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -61.697 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: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -723.684910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.684910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.007050 (E_RNA) where: Base-Base interactions energy: -501.660 where: short stacking energy: -234.857 Base-Backbone interact. energy: -0.021 local terms energy: -222.326746 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -64.254 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: 489 Temperature: 1.000000 Total energy: -693.569674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.569674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.067905 (E_RNA) where: Base-Base interactions energy: -475.490 where: short stacking energy: -225.159 Base-Backbone interact. energy: -0.906 local terms energy: -217.671237 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -60.408 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: 489 Temperature: 1.050000 Total energy: -671.916384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.916384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.019024 (E_RNA) where: Base-Base interactions energy: -468.882 where: short stacking energy: -213.723 Base-Backbone interact. energy: -0.018 local terms energy: -203.119619 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -56.618 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: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -671.625232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.625232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.238441 (E_RNA) where: Base-Base interactions energy: -461.372 where: short stacking energy: -225.057 Base-Backbone interact. energy: -0.837 local terms energy: -210.029733 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -60.001 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -646.109226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.109226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.739530 (E_RNA) where: Base-Base interactions energy: -453.044 where: short stacking energy: -198.855 Base-Backbone interact. energy: -0.295 local terms energy: -193.400283 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -52.033 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: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -645.942943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.942943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.539687 (E_RNA) where: Base-Base interactions energy: -447.699 where: short stacking energy: -191.994 Base-Backbone interact. energy: -0.976 local terms energy: -197.864198 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -60.200 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: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -604.618652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.618652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.826548 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -190.530 Base-Backbone interact. energy: -0.527 local terms energy: -181.280116 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -55.131 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: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -593.691171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.691171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.155218 (E_RNA) where: Base-Base interactions energy: -400.555 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.959 local terms energy: -192.640561 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -55.500 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: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -578.190410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.190410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.770454 (E_RNA) where: Base-Base interactions energy: -404.664 where: short stacking energy: -178.287 Base-Backbone interact. energy: -0.731 local terms energy: -173.376263 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -50.302 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: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -739.331440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.331440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.519705 (E_RNA) where: Base-Base interactions energy: -507.622 where: short stacking energy: -243.314 Base-Backbone interact. energy: -0.717 local terms energy: -231.181105 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -70.162 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: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -710.619297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.619297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.145983 (E_RNA) where: Base-Base interactions energy: -485.456 where: short stacking energy: -227.875 Base-Backbone interact. energy: -0.600 local terms energy: -225.090332 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -61.890 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -678.499312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.499312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.688912 (E_RNA) where: Base-Base interactions energy: -457.532 where: short stacking energy: -202.206 Base-Backbone interact. energy: 0.008 local terms energy: -221.165233 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -54.218 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -681.193445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.193445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.631141 (E_RNA) where: Base-Base interactions energy: -465.875 where: short stacking energy: -218.598 Base-Backbone interact. energy: -0.221 local terms energy: -215.535409 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -57.763 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: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -656.627432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.627432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.020058 (E_RNA) where: Base-Base interactions energy: -450.538 where: short stacking energy: -200.645 Base-Backbone interact. energy: -0.202 local terms energy: -206.280023 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -59.913 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: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -649.332570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.332570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.724632 (E_RNA) where: Base-Base interactions energy: -438.246 where: short stacking energy: -200.888 Base-Backbone interact. energy: 0.077 local terms energy: -211.555465 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -54.758 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -655.989313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.989313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.559069 (E_RNA) where: Base-Base interactions energy: -456.276 where: short stacking energy: -216.052 Base-Backbone interact. energy: 0.581 local terms energy: -200.864320 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -60.476 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: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -631.177897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.177897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.427704 (E_RNA) where: Base-Base interactions energy: -440.047 where: short stacking energy: -197.332 Base-Backbone interact. energy: -1.893 local terms energy: -190.488246 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -57.889 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: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -593.224033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.224033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.160415 (E_RNA) where: Base-Base interactions energy: -419.223 where: short stacking energy: -191.373 Base-Backbone interact. energy: -0.693 local terms energy: -174.244279 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -555.119332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.119332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.543927 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -180.919 Base-Backbone interact. energy: 0.788 local terms energy: -172.906197 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 2.425 (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: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -726.932984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.932984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.537744 (E_RNA) where: Base-Base interactions energy: -494.706 where: short stacking energy: -230.974 Base-Backbone interact. energy: -0.647 local terms energy: -232.184623 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -61.991 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: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -709.843673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.843673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.336466 (E_RNA) where: Base-Base interactions energy: -480.772 where: short stacking energy: -230.132 Base-Backbone interact. energy: -0.295 local terms energy: -229.269539 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -707.384518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.384518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.481861 (E_RNA) where: Base-Base interactions energy: -489.477 where: short stacking energy: -224.761 Base-Backbone interact. energy: 0.375 local terms energy: -218.380034 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -67.168 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: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -667.593728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.593728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.256304 (E_RNA) where: Base-Base interactions energy: -450.883 where: short stacking energy: -213.152 Base-Backbone interact. energy: 1.047 local terms energy: -218.419854 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -68.253 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: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -660.680110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.680110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.919749 (E_RNA) where: Base-Base interactions energy: -473.203 where: short stacking energy: -220.050 Base-Backbone interact. energy: -0.249 local terms energy: -187.468600 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -53.231 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -658.570804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.570804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.331547 (E_RNA) where: Base-Base interactions energy: -450.021 where: short stacking energy: -215.562 Base-Backbone interact. energy: -0.602 local terms energy: -208.708047 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -65.669 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: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -623.745674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.745674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.233956 (E_RNA) where: Base-Base interactions energy: -424.542 where: short stacking energy: -195.365 Base-Backbone interact. energy: -0.084 local terms energy: -199.608808 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -59.205 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -605.442685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.442685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.814705 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -186.723 Base-Backbone interact. energy: 0.702 local terms energy: -185.890108 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -51.794 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: 491 Temperature: 1.300000 Total energy: -537.843253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.843253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.273494 (E_RNA) where: Base-Base interactions energy: -370.531 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.664 local terms energy: -167.078373 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -564.962079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.962079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.091009 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -173.555 Base-Backbone interact. energy: -0.194 local terms energy: -168.472861 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -721.045895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.045895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.573304 (E_RNA) where: Base-Base interactions energy: -500.802 where: short stacking energy: -231.868 Base-Backbone interact. energy: -0.145 local terms energy: -220.626507 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -60.742 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -721.269830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.269830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.773796 (E_RNA) where: Base-Base interactions energy: -497.395 where: short stacking energy: -236.521 Base-Backbone interact. energy: -0.225 local terms energy: -224.153900 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -696.957105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.957105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.278261 (E_RNA) where: Base-Base interactions energy: -474.404 where: short stacking energy: -215.423 Base-Backbone interact. energy: -0.541 local terms energy: -223.333766 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -63.518 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: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -661.085500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.085500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.816697 (E_RNA) where: Base-Base interactions energy: -457.953 where: short stacking energy: -197.110 Base-Backbone interact. energy: -0.811 local terms energy: -203.052918 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -58.481 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: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -664.484976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.484976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.147178 (E_RNA) where: Base-Base interactions energy: -447.514 where: short stacking energy: -209.074 Base-Backbone interact. energy: -0.343 local terms energy: -217.289197 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -673.239054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.239054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.481285 (E_RNA) where: Base-Base interactions energy: -457.078 where: short stacking energy: -210.878 Base-Backbone interact. energy: -0.152 local terms energy: -216.251337 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -653.119319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.119319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.865010 (E_RNA) where: Base-Base interactions energy: -447.739 where: short stacking energy: -207.343 Base-Backbone interact. energy: -0.671 local terms energy: -205.454988 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -55.276 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -599.867100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.867100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.381363 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -185.201 Base-Backbone interact. energy: -1.086 local terms energy: -173.985545 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.096 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: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -593.752700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.752700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744458 (E_RNA) where: Base-Base interactions energy: -418.335 where: short stacking energy: -182.851 Base-Backbone interact. energy: 0.159 local terms energy: -176.568377 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -56.006 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: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -528.730839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.730839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.079426 (E_RNA) where: Base-Base interactions energy: -374.253 where: short stacking energy: -157.760 Base-Backbone interact. energy: 0.237 local terms energy: -156.063458 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -724.962365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.962365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.188880 (E_RNA) where: Base-Base interactions energy: -478.653 where: short stacking energy: -227.007 Base-Backbone interact. energy: -0.295 local terms energy: -246.240346 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -705.851766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.851766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.118164 (E_RNA) where: Base-Base interactions energy: -482.215 where: short stacking energy: -223.406 Base-Backbone interact. energy: -0.556 local terms energy: -223.346519 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -64.934 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: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -703.382945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.382945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.093150 (E_RNA) where: Base-Base interactions energy: -483.806 where: short stacking energy: -221.017 Base-Backbone interact. energy: -0.691 local terms energy: -219.596554 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -63.092 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -662.050322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.050322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.375266 (E_RNA) where: Base-Base interactions energy: -460.366 where: short stacking energy: -211.404 Base-Backbone interact. energy: -0.098 local terms energy: -201.911384 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -60.627 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: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -662.508722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.508722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.229989 (E_RNA) where: Base-Base interactions energy: -444.664 where: short stacking energy: -214.690 Base-Backbone interact. energy: -0.099 local terms energy: -218.466897 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -64.252 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: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -672.205553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.205553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.536858 (E_RNA) where: Base-Base interactions energy: -464.612 where: short stacking energy: -212.189 Base-Backbone interact. energy: -0.629 local terms energy: -207.295628 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -640.714341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.714341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.533255 (E_RNA) where: Base-Base interactions energy: -448.602 where: short stacking energy: -200.984 Base-Backbone interact. energy: -0.466 local terms energy: -192.465261 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -56.470 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: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -625.805767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.805767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.726397 (E_RNA) where: Base-Base interactions energy: -456.431 where: short stacking energy: -200.450 Base-Backbone interact. energy: -0.240 local terms energy: -170.055720 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -55.126 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: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -582.222535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.222535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.812421 (E_RNA) where: Base-Base interactions energy: -406.788 where: short stacking energy: -182.796 Base-Backbone interact. energy: -0.350 local terms energy: -176.674523 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -49.972 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: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -515.012157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.012157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.658066 (E_RNA) where: Base-Base interactions energy: -358.910 where: short stacking energy: -157.529 Base-Backbone interact. energy: -1.563 local terms energy: -158.185830 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -738.055088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.055088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.135691 (E_RNA) where: Base-Base interactions energy: -503.573 where: short stacking energy: -220.413 Base-Backbone interact. energy: -0.137 local terms energy: -234.426130 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -67.942 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: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -712.829938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.829938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.104586 (E_RNA) where: Base-Base interactions energy: -479.998 where: short stacking energy: -229.381 Base-Backbone interact. energy: -1.119 local terms energy: -231.987286 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -67.711 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -701.102948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.102948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.523731 (E_RNA) where: Base-Base interactions energy: -480.878 where: short stacking energy: -215.925 Base-Backbone interact. energy: -0.554 local terms energy: -220.092362 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -63.362 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: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -665.900175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.900175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.381142 (E_RNA) where: Base-Base interactions energy: -454.769 where: short stacking energy: -211.633 Base-Backbone interact. energy: -0.804 local terms energy: -210.807432 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -59.273 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: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -664.867192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.867192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.320144 (E_RNA) where: Base-Base interactions energy: -450.840 where: short stacking energy: -217.338 Base-Backbone interact. energy: -0.768 local terms energy: -213.712211 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -59.310 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -659.788767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.788767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.271763 (E_RNA) where: Base-Base interactions energy: -453.598 where: short stacking energy: -195.796 Base-Backbone interact. energy: -0.064 local terms energy: -206.609341 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -58.771 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: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -638.136300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.136300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.433063 (E_RNA) where: Base-Base interactions energy: -448.422 where: short stacking energy: -206.803 Base-Backbone interact. energy: -0.895 local terms energy: -189.116195 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -52.752 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: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -613.271186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.271186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.798246 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -193.973 Base-Backbone interact. energy: -0.072 local terms energy: -179.305619 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -55.365 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: 494 Temperature: 1.300000 Total energy: -587.650247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.650247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.525441 (E_RNA) where: Base-Base interactions energy: -403.365 where: short stacking energy: -180.553 Base-Backbone interact. energy: -1.424 local terms energy: -183.735917 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -502.609824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.609824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.326636 (E_RNA) where: Base-Base interactions energy: -336.330 where: short stacking energy: -148.308 Base-Backbone interact. energy: 0.143 local terms energy: -172.139352 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -726.569275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.569275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.899016 (E_RNA) where: Base-Base interactions energy: -490.742 where: short stacking energy: -221.338 Base-Backbone interact. energy: 1.066 local terms energy: -237.223372 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -705.432935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.432935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.635634 (E_RNA) where: Base-Base interactions energy: -487.145 where: short stacking energy: -229.787 Base-Backbone interact. energy: -0.718 local terms energy: -217.772243 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -64.412 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: 495 Temperature: 1.000000 Total energy: -707.723154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.723154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.944213 (E_RNA) where: Base-Base interactions energy: -492.119 where: short stacking energy: -217.715 Base-Backbone interact. energy: -0.476 local terms energy: -215.349410 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -62.066 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -671.761191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.761191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.162311 (E_RNA) where: Base-Base interactions energy: -480.004 where: short stacking energy: -208.319 Base-Backbone interact. energy: -0.400 local terms energy: -191.758843 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -57.199 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: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -676.570730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.570730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.609896 (E_RNA) where: Base-Base interactions energy: -452.228 where: short stacking energy: -222.942 Base-Backbone interact. energy: -0.007 local terms energy: -225.374616 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -65.834 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -643.347368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.347368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.017616 (E_RNA) where: Base-Base interactions energy: -431.332 where: short stacking energy: -191.715 Base-Backbone interact. energy: 1.031 local terms energy: -213.716763 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -59.329 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -618.020557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.020557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.645215 (E_RNA) where: Base-Base interactions energy: -434.770 where: short stacking energy: -179.041 Base-Backbone interact. energy: -0.734 local terms energy: -183.140865 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -53.000 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: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -636.101757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.101757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.909982 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -191.162 Base-Backbone interact. energy: 1.296 local terms energy: -206.088894 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -54.506 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -589.948246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.948246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.290822 (E_RNA) where: Base-Base interactions energy: -423.038 where: short stacking energy: -184.520 Base-Backbone interact. energy: 0.423 local terms energy: -168.675627 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -56.175 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: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -508.944857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.944857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.475552 (E_RNA) where: Base-Base interactions energy: -362.759 where: short stacking energy: -161.633 Base-Backbone interact. energy: -1.981 local terms energy: -147.735340 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -727.414618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.414618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.505565 (E_RNA) where: Base-Base interactions energy: -502.592 where: short stacking energy: -229.734 Base-Backbone interact. energy: -0.146 local terms energy: -224.767467 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -65.119 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -714.732822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.732822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.157372 (E_RNA) where: Base-Base interactions energy: -494.701 where: short stacking energy: -226.576 Base-Backbone interact. energy: -0.947 local terms energy: -219.509418 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -62.963 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: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -711.164314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.164314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.415718 (E_RNA) where: Base-Base interactions energy: -490.814 where: short stacking energy: -217.506 Base-Backbone interact. energy: -0.478 local terms energy: -220.124156 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -65.310 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: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -687.792862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.792862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.185969 (E_RNA) where: Base-Base interactions energy: -474.534 where: short stacking energy: -212.334 Base-Backbone interact. energy: -0.815 local terms energy: -212.836929 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -63.250 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: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -657.735206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.735206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.451195 (E_RNA) where: Base-Base interactions energy: -454.361 where: short stacking energy: -209.329 Base-Backbone interact. energy: -0.104 local terms energy: -203.985769 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -58.944 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -671.442979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.442979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.913617 (E_RNA) where: Base-Base interactions energy: -452.376 where: short stacking energy: -211.873 Base-Backbone interact. energy: -0.235 local terms energy: -219.302387 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -62.074 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: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -625.750694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.750694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.455140 (E_RNA) where: Base-Base interactions energy: -425.963 where: short stacking energy: -182.316 Base-Backbone interact. energy: -1.164 local terms energy: -200.328980 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -56.430 Dist. restrs. and SS energy: 1.704 (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: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -599.354898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.354898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.689619 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -176.853 Base-Backbone interact. energy: -0.927 local terms energy: -178.347806 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.167 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: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -615.916089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.916089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.211360 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -195.241 Base-Backbone interact. energy: -0.494 local terms energy: -196.204960 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -488.686807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.686807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.961390 (E_RNA) where: Base-Base interactions energy: -337.212 where: short stacking energy: -143.266 Base-Backbone interact. energy: 1.866 local terms energy: -154.615608 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -30.706 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: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -728.767779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.767779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.137384 (E_RNA) where: Base-Base interactions energy: -494.904 where: short stacking energy: -219.942 Base-Backbone interact. energy: -1.431 local terms energy: -232.802017 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -64.836 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -712.264462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.264462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.043137 (E_RNA) where: Base-Base interactions energy: -482.742 where: short stacking energy: -208.959 Base-Backbone interact. energy: -1.542 local terms energy: -228.759172 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -60.725 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: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -703.485403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.485403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.565576 (E_RNA) where: Base-Base interactions energy: -488.058 where: short stacking energy: -219.534 Base-Backbone interact. energy: -0.057 local terms energy: -216.450552 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -63.094 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: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -686.977196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.977196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.015605 (E_RNA) where: Base-Base interactions energy: -477.347 where: short stacking energy: -222.282 Base-Backbone interact. energy: -0.781 local terms energy: -209.887716 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -63.192 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: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -662.481914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.481914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.112194 (E_RNA) where: Base-Base interactions energy: -464.012 where: short stacking energy: -210.601 Base-Backbone interact. energy: -0.325 local terms energy: -198.775379 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -57.114 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: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -651.940036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.940036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.329055 (E_RNA) where: Base-Base interactions energy: -460.452 where: short stacking energy: -214.736 Base-Backbone interact. energy: -0.013 local terms energy: -191.864456 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -62.129 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -639.156183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.156183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.306187 (E_RNA) where: Base-Base interactions energy: -439.919 where: short stacking energy: -193.921 Base-Backbone interact. energy: 1.139 local terms energy: -201.526414 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -53.418 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: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -640.341816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.341816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.661454 (E_RNA) where: Base-Base interactions energy: -448.082 where: short stacking energy: -197.373 Base-Backbone interact. energy: -1.499 local terms energy: -191.080350 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -56.375 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -590.825514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.825514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.551312 (E_RNA) where: Base-Base interactions energy: -403.024 where: short stacking energy: -184.916 Base-Backbone interact. energy: -0.534 local terms energy: -187.993688 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -58.034 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -520.215157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.215157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.898650 (E_RNA) where: Base-Base interactions energy: -361.466 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.597 local terms energy: -161.834909 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -743.664478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.664478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.376751 (E_RNA) where: Base-Base interactions energy: -507.957 where: short stacking energy: -231.334 Base-Backbone interact. energy: -0.735 local terms energy: -235.684201 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -66.927 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: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -718.726089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.726089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.847829 (E_RNA) where: Base-Base interactions energy: -489.532 where: short stacking energy: -230.911 Base-Backbone interact. energy: 2.535 local terms energy: -231.850126 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -66.705 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: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -700.224977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.224977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.852778 (E_RNA) where: Base-Base interactions energy: -497.929 where: short stacking energy: -220.743 Base-Backbone interact. energy: -0.026 local terms energy: -202.897935 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -61.120 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -673.565236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.565236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.938651 (E_RNA) where: Base-Base interactions energy: -470.955 where: short stacking energy: -202.535 Base-Backbone interact. energy: 1.074 local terms energy: -204.057300 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -53.637 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: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -665.437205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.437205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.664793 (E_RNA) where: Base-Base interactions energy: -459.414 where: short stacking energy: -203.488 Base-Backbone interact. energy: -0.031 local terms energy: -206.220004 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -53.863 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -638.398188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.398188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.671420 (E_RNA) where: Base-Base interactions energy: -439.086 where: short stacking energy: -204.409 Base-Backbone interact. energy: -0.195 local terms energy: -199.391313 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -57.285 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: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -615.180725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.180725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.924507 (E_RNA) where: Base-Base interactions energy: -425.624 where: short stacking energy: -187.429 Base-Backbone interact. energy: -0.393 local terms energy: -189.907741 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -53.338 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: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -626.208805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.208805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.333511 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -191.400 Base-Backbone interact. energy: -1.110 local terms energy: -198.142551 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -56.910 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -583.242503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.242503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927533 (E_RNA) where: Base-Base interactions energy: -414.760 where: short stacking energy: -187.553 Base-Backbone interact. energy: -1.983 local terms energy: -167.184409 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -51.683 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: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -523.593275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.593275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.965071 (E_RNA) where: Base-Base interactions energy: -360.810 where: short stacking energy: -152.531 Base-Backbone interact. energy: 0.871 local terms energy: -169.026657 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -739.280612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.280612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.551081 (E_RNA) where: Base-Base interactions energy: -503.425 where: short stacking energy: -224.147 Base-Backbone interact. energy: -0.126 local terms energy: -235.999599 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -63.130 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -709.082116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.082116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.456960 (E_RNA) where: Base-Base interactions energy: -493.715 where: short stacking energy: -229.943 Base-Backbone interact. energy: 0.999 local terms energy: -216.741116 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -62.173 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: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -685.689887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.689887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.650268 (E_RNA) where: Base-Base interactions energy: -470.212 where: short stacking energy: -219.912 Base-Backbone interact. energy: -0.425 local terms energy: -216.013067 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -57.832 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: 499 Temperature: 1.050000 Total energy: -680.722243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.722243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.461894 (E_RNA) where: Base-Base interactions energy: -450.241 where: short stacking energy: -202.518 Base-Backbone interact. energy: -0.072 local terms energy: -231.149106 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -60.002 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: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -671.379569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.379569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.253997 (E_RNA) where: Base-Base interactions energy: -460.861 where: short stacking energy: -200.761 Base-Backbone interact. energy: 2.123 local terms energy: -213.515988 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -56.916 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -643.715161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.715161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.740572 (E_RNA) where: Base-Base interactions energy: -443.450 where: short stacking energy: -202.856 Base-Backbone interact. energy: -0.472 local terms energy: -200.819207 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -53.652 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: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -617.362358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.362358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.079233 (E_RNA) where: Base-Base interactions energy: -433.401 where: short stacking energy: -198.014 Base-Backbone interact. energy: -1.557 local terms energy: -183.121277 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -53.867 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: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -610.983286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.983286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.352692 (E_RNA) where: Base-Base interactions energy: -435.412 where: short stacking energy: -184.848 Base-Backbone interact. energy: -0.700 local terms energy: -175.240804 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -570.186923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.186923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.726941 (E_RNA) where: Base-Base interactions energy: -396.593 where: short stacking energy: -182.835 Base-Backbone interact. energy: -0.132 local terms energy: -174.001776 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -45.726 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: 499 Temperature: 1.350000 Total energy: -513.723182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.723182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.030656 (E_RNA) where: Base-Base interactions energy: -364.366 where: short stacking energy: -152.960 Base-Backbone interact. energy: 2.075 local terms energy: -153.739153 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -708.831046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.831046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.121529 (E_RNA) where: Base-Base interactions energy: -490.099 where: short stacking energy: -221.959 Base-Backbone interact. energy: -0.719 local terms energy: -218.303431 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -63.148 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: 500 Temperature: 0.950000 Total energy: -722.799645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.799645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.024737 (E_RNA) where: Base-Base interactions energy: -493.452 where: short stacking energy: -224.350 Base-Backbone interact. energy: -1.531 local terms energy: -228.042403 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -63.950 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: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -699.691343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.691343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.961438 (E_RNA) where: Base-Base interactions energy: -497.385 where: short stacking energy: -228.071 Base-Backbone interact. energy: 0.332 local terms energy: -202.908686 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -63.368 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: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -669.135423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.135423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.944967 (E_RNA) where: Base-Base interactions energy: -458.554 where: short stacking energy: -216.050 Base-Backbone interact. energy: -0.013 local terms energy: -211.377549 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -55.156 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: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -667.923113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.923113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.185738 (E_RNA) where: Base-Base interactions energy: -467.523 where: short stacking energy: -210.739 Base-Backbone interact. energy: -1.652 local terms energy: -199.010585 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -60.160 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -674.008892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.008892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.530473 (E_RNA) where: Base-Base interactions energy: -463.318 where: short stacking energy: -217.843 Base-Backbone interact. energy: -0.159 local terms energy: -211.052975 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -61.719 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -621.049771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.049771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.140408 (E_RNA) where: Base-Base interactions energy: -438.535 where: short stacking energy: -196.844 Base-Backbone interact. energy: -1.135 local terms energy: -181.470410 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -598.068146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.068146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.381908 (E_RNA) where: Base-Base interactions energy: -424.953 where: short stacking energy: -186.592 Base-Backbone interact. energy: -0.154 local terms energy: -173.275090 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -50.826 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: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -588.523935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.523935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.776873 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -175.599 Base-Backbone interact. energy: -1.176 local terms energy: -174.959404 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -554.580835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.580835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.791359 (E_RNA) where: Base-Base interactions energy: -382.695 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.066 local terms energy: -175.030026 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -742.624440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.624440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.702235 (E_RNA) where: Base-Base interactions energy: -504.686 where: short stacking energy: -227.349 Base-Backbone interact. energy: -1.156 local terms energy: -236.860173 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -69.416 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: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -724.952515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.952515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.310353 (E_RNA) where: Base-Base interactions energy: -516.642 where: short stacking energy: -223.388 Base-Backbone interact. energy: -0.401 local terms energy: -208.267160 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -60.024 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: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -717.633861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.633861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.748352 (E_RNA) where: Base-Base interactions energy: -494.437 where: short stacking energy: -227.804 Base-Backbone interact. energy: -0.481 local terms energy: -222.830569 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -64.389 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: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -691.291521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.291521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.716363 (E_RNA) where: Base-Base interactions energy: -485.949 where: short stacking energy: -213.502 Base-Backbone interact. energy: -0.244 local terms energy: -205.522991 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -67.413 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -660.547003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.547003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.681798 (E_RNA) where: Base-Base interactions energy: -461.591 where: short stacking energy: -215.275 Base-Backbone interact. energy: -0.106 local terms energy: -198.984316 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -64.209 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: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -655.298601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.298601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.919273 (E_RNA) where: Base-Base interactions energy: -456.267 where: short stacking energy: -210.904 Base-Backbone interact. energy: -0.164 local terms energy: -199.488755 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -59.305 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -637.323530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.323530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.118057 (E_RNA) where: Base-Base interactions energy: -446.595 where: short stacking energy: -197.204 Base-Backbone interact. energy: -0.392 local terms energy: -191.131686 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -57.539 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -604.538369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.538369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.331370 (E_RNA) where: Base-Base interactions energy: -420.109 where: short stacking energy: -197.142 Base-Backbone interact. energy: 0.597 local terms energy: -186.819543 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 1.793 (S_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: 501 Temperature: 1.300000 Total energy: -586.254725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.254725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.122765 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -170.305 Base-Backbone interact. energy: 2.217 local terms energy: -185.897130 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -47.891 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: 10, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -515.891226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.891226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.323230 (E_RNA) where: Base-Base interactions energy: -368.317 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.280 local terms energy: -151.726161 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 33076803 moves confirmed later: 37195300 all moves confirmed: 70272103 percent of confirmed moves: 8.784013 current total energy: -679.956763 recalc. total energy: -679.956763 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 32499197 moves confirmed later: 36332338 all moves confirmed: 68831535 percent of confirmed moves: 8.603942 current total energy: -641.998791 recalc. total energy: -641.998791 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 31067808 moves confirmed later: 34294068 all moves confirmed: 65361876 percent of confirmed moves: 8.170234 current total energy: -671.394708 recalc. total energy: -671.394708 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 29245790 moves confirmed later: 31951421 all moves confirmed: 61197211 percent of confirmed moves: 7.649651 current total energy: -618.378514 recalc. total energy: -618.378514 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 32054921 moves confirmed later: 35716058 all moves confirmed: 67770979 percent of confirmed moves: 8.471372 current total energy: -584.407892 recalc. total energy: -584.407892 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 32001429 moves confirmed later: 35697926 all moves confirmed: 67699355 percent of confirmed moves: 8.462419 current total energy: -587.497587 recalc. total energy: -587.497587 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 32218566 moves confirmed later: 35976953 all moves confirmed: 68195519 percent of confirmed moves: 8.524440 current total energy: -549.152939 recalc. total energy: -549.152939 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 32908691 moves confirmed later: 36922931 all moves confirmed: 69831622 percent of confirmed moves: 8.728953 current total energy: -554.198688 recalc. total energy: -554.198688 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 32911502 moves confirmed later: 36935843 all moves confirmed: 69847345 percent of confirmed moves: 8.730918 current total energy: -501.427157 recalc. total energy: -501.427157 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 32345146 moves confirmed later: 36111991 all moves confirmed: 68457137 percent of confirmed moves: 8.557142 current total energy: -442.333559 recalc. total energy: -442.333559 out arg RESULTS//1/BPA-b4d280ad_01 Time of doing 8000000 iterations: 10752.522 seconds